(3,5-Dimethylphenyl)acetonitrile C10H11N structure

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C10H11N structure
Molecular Formula C10H11N
Average mass 145.201 Da
Density 1.0±0.1 g/cm3
Boiling Point 254.5±9.0 °C at 760 mmHg
Flash Point 117.5±5.1 °C
Molar Refractivity 45.4±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 37.8±3.0 dyne/cm
Molar Volume 148.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      42-45 °C Alfa Aesar
      44 °C Jean-Claude Bradley Open Melting Point Dataset 3518
      41-44 °C Matrix Scientific
      42-45 °C Alfa Aesar L10170
      41-44 °C Matrix Scientific 057043
      41-44 °C SynQuest 73590, 3737-1-12
    • Experimental Boiling Point:

      170 deg C / 20 mm (319.4629 °C / 760 mmHg)
      Alfa Aesar
      170 °C / 20 mm (319.4629 °C / 760 mmHg)
      Alfa Aesar L10170
    • Experimental LogP:

      2.369 Vitas-M STK661462
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-36501]
    • Safety:

      20/21/22 Alfa Aesar L10170
      20/21/22 Novochemy
      [NC-36501]
      20/21/36/37/39 Novochemy
      [NC-36501]
      36/37 Alfa Aesar L10170
      6.1 Alfa Aesar L10170
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L10170
      GHS07; GHS09 Novochemy
      [NC-36501]
      H302-H312-H332 Alfa Aesar L10170
      H304; H332; H403 Novochemy
      [NC-36501]
      HARMFUL Alfa Aesar L10170
      IRRITANT Matrix Scientific 057043
      P261-P280-P304+P340-P301+P312-P312-P501a Alfa Aesar L10170
      P332+P313; P305+P351+P338 Novochemy
      [NC-36501]
      R22 Novochemy
      [NC-36501]
      Warning Alfa Aesar L10170
      Warning Novochemy
      [NC-36501]
  • Gas Chromatography
    • Retention Index (Kovats):

      1365 (estimated with error: 83) NIST Spectra mainlib_134942

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

Density: 1.0±0.1 g/cm3
Boiling Point: 254.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 117.5±5.1 °C
Index of Refraction: 1.524
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.79
ACD/KOC (pH 5.5): 711.81
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.79
ACD/KOC (pH 7.4): 711.81
Polar Surface Area: 24 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 148.2±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) = 2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 265.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 43.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00832 (Modified Grain method)
 Subcooled liquid VP: 0.0122 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): 232.8
 log Kow used: 2.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 257.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.00E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.828E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.66 (KowWin est)
 Log Kaw used: -3.911 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0948
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4360 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4037
 Biowin6 (MITI Non-Linear Model): 0.3585
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2011
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.63 Pa (0.0122 mm Hg)
 Log Koa (Koawin est ): 6.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.84E-006 
 Octanol/air (Koa) model: 9.14E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.66E-005 
 Mackay model : 0.000148 
 Octanol/air (Koa) model: 7.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.3343 E-12 cm3/molecule-sec
 Half-Life = 0.802 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.626 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 474.8
 Log Koc: 2.677 

 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 = 1.346 (BCF = 22.17)
 log Kow used: 2.66 (estimated)

 Volatilization from Water:
 Henry LC: 3E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 236.4 hours (9.85 days)
 Half-Life from Model Lake : 2680 hours (111.7 days)

 Removal In Wastewater Treatment:
 Total removal: 3.80 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.53 percent
 Total to Air: 0.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.757 19.3 1000 
 Water 21.5 900 1000 
 Soil 77.5 1.8e+003 1000 
 Sediment 0.239 8.1e+003 0 
 Persistence Time: 973 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 265.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 43.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00832 (Modified Grain method)
 Subcooled liquid VP: 0.0122 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): 232.8
 log Kow used: 2.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 257.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.00E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.828E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.66 (KowWin est)
 Log Kaw used: -3.911 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0948
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4360 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4037
 Biowin6 (MITI Non-Linear Model): 0.3585
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2011
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.63 Pa (0.0122 mm Hg)
 Log Koa (Koawin est ): 6.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.84E-006 
 Octanol/air (Koa) model: 9.14E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.66E-005 
 Mackay model : 0.000148 
 Octanol/air (Koa) model: 7.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.3343 E-12 cm3/molecule-sec
 Half-Life = 0.802 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.626 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 474.8
 Log Koc: 2.677 

 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 = 1.346 (BCF = 22.17)
 log Kow used: 2.66 (estimated)

 Volatilization from Water:
 Henry LC: 3E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 236.4 hours (9.85 days)
 Half-Life from Model Lake : 2680 hours (111.7 days)

 Removal In Wastewater Treatment:
 Total removal: 3.80 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.53 percent
 Total to Air: 0.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.757 19.3 1000 
 Water 21.5 900 1000 
 Soil 77.5 1.8e+003 1000 
 Sediment 0.239 8.1e+003 0 
 Persistence Time: 973 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 265.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 43.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00832 (Modified Grain method)
 Subcooled liquid VP: 0.0122 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): 232.8
 log Kow used: 2.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 257.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.00E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.828E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.66 (KowWin est)
 Log Kaw used: -3.911 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0948
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4360 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4037
 Biowin6 (MITI Non-Linear Model): 0.3585
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2011
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.63 Pa (0.0122 mm Hg)
 Log Koa (Koawin est ): 6.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.84E-006 
 Octanol/air (Koa) model: 9.14E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.66E-005 
 Mackay model : 0.000148 
 Octanol/air (Koa) model: 7.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.3343 E-12 cm3/molecule-sec
 Half-Life = 0.802 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.626 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 474.8
 Log Koc: 2.677 

 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 = 1.346 (BCF = 22.17)
 log Kow used: 2.66 (estimated)

 Volatilization from Water:
 Henry LC: 3E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 236.4 hours (9.85 days)
 Half-Life from Model Lake : 2680 hours (111.7 days)

 Removal In Wastewater Treatment:
 Total removal: 3.80 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.53 percent
 Total to Air: 0.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.757 19.3 1000 
 Water 21.5 900 1000 
 Soil 77.5 1.8e+003 1000 
 Sediment 0.239 8.1e+003 0 
 Persistence Time: 973 hr




 

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