2-Amino-4-chlorophenol C6H6ClNO structure – Flashcards

Flashcard maker : Josephine Mack

Molecular Formula C6H6ClNO
Average mass 143.571 Da
Density 1.4±0.1 g/cm3
Boiling Point 276.8±25.0 °C at 760 mmHg
Flash Point 121.2±23.2 °C
Molar Refractivity 37.3±0.3 cm3
Polarizability 14.8±0.5 10-24cm3
Surface Tension 59.9±3.0 dyne/cm
Molar Volume 102.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      139 °C TCI A0284
      138-142 °C Alfa Aesar
      140-141 °C (Decomposes) Oxford University Chemical Safety Data (No longer updated) More details
      134-138 °C Merck Millipore 1377, 802609
      143 °C Jean-Claude Bradley Open Melting Point Dataset 13865
      140 °C Jean-Claude Bradley Open Melting Point Dataset 1950, 20819
      138-142 °C Alfa Aesar A10135
      136-141 °C Oakwood 208929
      138 °C Biosynth W-100152
      136-141 °C (Literature) LabNetwork LN00225378
    • Experimental Boiling Point:

      276 °C Biosynth W-100152
    • Experimental LogP:

      1.668 Vitas-M STK082036
    • Experimental Flash Point:

      121 °C Biosynth W-100152
    • Experimental Gravity:

      121 g/mL Biosynth W-100152
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      136-141 °C J&K Scientific 266682
      139 °C TCI
      139 °C TCI A0284
  • Miscellaneous
    • Appearance:

      brown crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-29911]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 700 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-29911]
      20/21/36/37/39 Novochemy
      [NC-29911]
      22-36/37/38 Alfa Aesar A10135
      26-36/37 Alfa Aesar A10135
      6.1 Alfa Aesar A10135
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10135
      GHS07 Biosynth W-100152
      GHS07; GHS09 Novochemy
      [NC-29911]
      H302; H315; H319; H335 Biosynth W-100152
      H302-H315-H319-H335 Alfa Aesar A10135
      H304; H332; H403 Novochemy
      [NC-29911]
      P261; P305+P351+P338 Biosynth W-100152
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10135
      P332+P313; P305+P351+P338 Novochemy
      [NC-29911]
      R22 Novochemy
      [NC-29911]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10135
      Warning Biosynth W-100152
      Warning Novochemy
      [NC-29911]
      Xn Abblis Chemicals AB1002788
  • Gas Chromatography
    • Retention Index (Kovats):

      1393 (estimated with error: 89) NIST Spectra mainlib_291137, replib_221210, replib_228574
    • Retention Index (Normal Alkane):

      1477.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 95852; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 276.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 121.2±23.2 °C
Index of Refraction: 1.651
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.89
ACD/KOC (pH 5.5): 203.80
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.94
ACD/KOC (pH 7.4): 204.69
Polar Surface Area: 46 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 102.1±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) = 1.24
 Log Kow (Exper. database match) = 1.81
 Exper. Ref: Debnath,AK et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 269.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 69.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000257 (Modified Grain method)
 MP (exp database): 140 deg C
 Subcooled liquid VP: 0.00372 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): 2302
 log Kow used: 1.81 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11163 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.47E-010 atm-m3/mole
 Group Method: 2.28E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.109E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.81 (exp database)
 Log Kaw used: -8.221 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.031
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3788
 Biowin2 (Non-Linear Model) : 0.1147
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5967 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4066 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2224
 Biowin6 (MITI Non-Linear Model): 0.0983
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0496
 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): 0.496 Pa (0.00372 mm Hg)
 Log Koa (Koawin est ): 10.031
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.05E-006 
 Octanol/air (Koa) model: 0.00264 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000218 
 Mackay model : 0.000484 
 Octanol/air (Koa) model: 0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.2715 E-12 cm3/molecule-sec
 Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.455 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000351 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 119.9
 Log Koc: 2.079 

 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 = 0.694 (BCF = 4.94)
 log Kow used: 1.81 (expkow database)

 Volatilization from Water:
 Henry LC: 2.28E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.077E+006 hours (1.282E+005 days)
 Half-Life from Model Lake : 3.357E+007 hours (1.399E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.10 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.01 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 0.00233 4.91 1000 
 Water 26.7 900 1000 
 Soil 73.2 1.8e+003 1000 
 Sediment 0.0847 8.1e+003 0 
 Persistence Time: 1.32e+003 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.24
 Log Kow (Exper. database match) = 1.81
 Exper. Ref: Debnath,AK et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 269.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 69.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000257 (Modified Grain method)
 MP (exp database): 140 deg C
 Subcooled liquid VP: 0.00372 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): 2302
 log Kow used: 1.81 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11163 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.47E-010 atm-m3/mole
 Group Method: 2.28E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.109E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.81 (exp database)
 Log Kaw used: -8.221 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.031
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3788
 Biowin2 (Non-Linear Model) : 0.1147
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5967 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4066 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2224
 Biowin6 (MITI Non-Linear Model): 0.0983
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0496
 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): 0.496 Pa (0.00372 mm Hg)
 Log Koa (Koawin est ): 10.031
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.05E-006 
 Octanol/air (Koa) model: 0.00264 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000218 
 Mackay model : 0.000484 
 Octanol/air (Koa) model: 0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.2715 E-12 cm3/molecule-sec
 Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.455 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000351 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 119.9
 Log Koc: 2.079 

 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 = 0.694 (BCF = 4.94)
 log Kow used: 1.81 (expkow database)

 Volatilization from Water:
 Henry LC: 2.28E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.077E+006 hours (1.282E+005 days)
 Half-Life from Model Lake : 3.357E+007 hours (1.399E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.10 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.01 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 0.00233 4.91 1000 
 Water 26.7 900 1000 
 Soil 73.2 1.8e+003 1000 
 Sediment 0.0847 8.1e+003 0 
 Persistence Time: 1.32e+003 hr




 

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