4-Carboxystyrene C9H8O2 structure

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C9H8O2 structure
Molecular Formula C9H8O2
Average mass 148.159 Da
Density 1.2±0.1 g/cm3
Boiling Point 291.3±19.0 °C at 760 mmHg
Flash Point 132.8±16.2 °C
Molar Refractivity 44.1±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 46.7±3.0 dyne/cm
Molar Volume 127.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      142-144 °C SynQuest
      142 °C Alfa Aesar
      143-144 °C Fluorochem 001222
      143.5 °C Jean-Claude Bradley Open Melting Point Dataset 18674
      142 °C Jean-Claude Bradley Open Melting Point Dataset 13922, 5598
      143-144 °C Matrix Scientific
      142 °C Alfa Aesar A11107
      143-144 °C Matrix Scientific 004733
      142-144 °C SynQuest 59322, 2921-1-X1
      143-144 °C Oakwood
      [001222]
      142-144 °C LabNetwork LN00115884
    • Experimental Gravity:

      1.3 g/mL Alfa Aesar A11107
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-21186]
    • Safety:

      20/21/22 Novochemy
      [NC-21186]
      20/21/36/37/39 Novochemy
      [NC-21186]
      22-36/37/38 Alfa Aesar A11107
      26-36/37 Alfa Aesar A11107
      GHS07; GHS09 Novochemy
      [NC-21186]
      H302-H315-H319-H335 Alfa Aesar A11107
      H332; H403 Novochemy
      [NC-21186]
      Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon SynQuest 2921-1-X1
      IRRITANT, STORE IN FREEZER Matrix Scientific 004733
      Irritant/Light Sensitive/Keep Cold/Store under Argon SynQuest 2921-1-X1, 59322
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11107
      P332+P313; P305+P351+P338 Novochemy
      [NC-21186]
      R36/37/38 SynQuest 2921-1-X1, 59322
      R52/53 Novochemy
      [NC-21186]
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 2921-1-X1, 59322
      Warning Alfa Aesar A11107
      Warning Novochemy
      [NC-21186]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11107
  • Gas Chromatography
    • Retention Index (Kovats):

      1353 (estimated with error: 51) NIST Spectra mainlib_239705, replib_286733, replib_289097, replib_134874

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 291.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 132.8±16.2 °C
Index of Refraction: 1.606
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 36.82
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 127.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.78
 Log Kow (Exper. database match) = 2.18
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 72.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000331 (Modified Grain method)
 MP (exp database): 143-144 deg C
 Subcooled liquid VP: 0.00517 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1063
 log Kow used: 2.18 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 162.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.56E-008 atm-m3/mole
 Group Method: 2.39E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.18 (exp database)
 Log Kaw used: -5.643 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.823
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8539
 Biowin2 (Non-Linear Model) : 0.9653
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9596 (weeks )
 Biowin4 (Primary Survey Model) : 3.6417 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6998
 Biowin6 (MITI Non-Linear Model): 0.7789
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4994
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.689 Pa (0.00517 mm Hg)
 Log Koa (Koawin est ): 7.823
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.35E-006 
 Octanol/air (Koa) model: 1.63E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000157 
 Mackay model : 0.000348 
 Octanol/air (Koa) model: 0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.4988 E-12 cm3/molecule-sec
 Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.668 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 45.35
 Log Koc: 1.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 2.18 (expkow database)

 Volatilization from Water:
 Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.982E+004 hours (1242 days)
 Half-Life from Model Lake : 3.254E+005 hours (1.356E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.45 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.35 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.248 5.45 1000 
 Water 24.8 360 1000 
 Soil 74.8 720 1000 
 Sediment 0.109 3.24e+003 0 
 Persistence Time: 560 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.78
 Log Kow (Exper. database match) = 2.18
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 72.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000331 (Modified Grain method)
 MP (exp database): 143-144 deg C
 Subcooled liquid VP: 0.00517 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1063
 log Kow used: 2.18 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 162.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.56E-008 atm-m3/mole
 Group Method: 2.39E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.18 (exp database)
 Log Kaw used: -5.643 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.823
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8539
 Biowin2 (Non-Linear Model) : 0.9653
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9596 (weeks )
 Biowin4 (Primary Survey Model) : 3.6417 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6998
 Biowin6 (MITI Non-Linear Model): 0.7789
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4994
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.689 Pa (0.00517 mm Hg)
 Log Koa (Koawin est ): 7.823
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.35E-006 
 Octanol/air (Koa) model: 1.63E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000157 
 Mackay model : 0.000348 
 Octanol/air (Koa) model: 0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.4988 E-12 cm3/molecule-sec
 Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.668 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 45.35
 Log Koc: 1.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 2.18 (expkow database)

 Volatilization from Water:
 Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.982E+004 hours (1242 days)
 Half-Life from Model Lake : 3.254E+005 hours (1.356E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.45 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.35 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.248 5.45 1000 
 Water 24.8 360 1000 
 Soil 74.8 720 1000 
 Sediment 0.109 3.24e+003 0 
 Persistence Time: 560 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.78
 Log Kow (Exper. database match) = 2.18
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 72.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000331 (Modified Grain method)
 MP (exp database): 143-144 deg C
 Subcooled liquid VP: 0.00517 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1063
 log Kow used: 2.18 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 162.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.56E-008 atm-m3/mole
 Group Method: 2.39E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.18 (exp database)
 Log Kaw used: -5.643 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.823
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8539
 Biowin2 (Non-Linear Model) : 0.9653
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9596 (weeks )
 Biowin4 (Primary Survey Model) : 3.6417 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6998
 Biowin6 (MITI Non-Linear Model): 0.7789
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4994
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.689 Pa (0.00517 mm Hg)
 Log Koa (Koawin est ): 7.823
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.35E-006 
 Octanol/air (Koa) model: 1.63E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000157 
 Mackay model : 0.000348 
 Octanol/air (Koa) model: 0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.4988 E-12 cm3/molecule-sec
 Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.668 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 45.35
 Log Koc: 1.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 2.18 (expkow database)

 Volatilization from Water:
 Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.982E+004 hours (1242 days)
 Half-Life from Model Lake : 3.254E+005 hours (1.356E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.45 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.35 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.248 5.45 1000 
 Water 24.8 360 1000 
 Soil 74.8 720 1000 
 Sediment 0.109 3.24e+003 0 
 Persistence Time: 560 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.78
 Log Kow (Exper. database match) = 2.18
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 72.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000331 (Modified Grain method)
 MP (exp database): 143-144 deg C
 Subcooled liquid VP: 0.00517 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1063
 log Kow used: 2.18 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 162.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.56E-008 atm-m3/mole
 Group Method: 2.39E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.18 (exp database)
 Log Kaw used: -5.643 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.823
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8539
 Biowin2 (Non-Linear Model) : 0.9653
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9596 (weeks )
 Biowin4 (Primary Survey Model) : 3.6417 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6998
 Biowin6 (MITI Non-Linear Model): 0.7789
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4994
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.689 Pa (0.00517 mm Hg)
 Log Koa (Koawin est ): 7.823
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.35E-006 
 Octanol/air (Koa) model: 1.63E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000157 
 Mackay model : 0.000348 
 Octanol/air (Koa) model: 0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.4988 E-12 cm3/molecule-sec
 Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.668 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 45.35
 Log Koc: 1.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 2.18 (expkow database)

 Volatilization from Water:
 Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.982E+004 hours (1242 days)
 Half-Life from Model Lake : 3.254E+005 hours (1.356E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.45 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.35 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.248 5.45 1000 
 Water 24.8 360 1000 
 Soil 74.8 720 1000 
 Sediment 0.109 3.24e+003 0 
 Persistence Time: 560 hr




 

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