ChemSpider 2D Image | SS8800000 | C6H7ClN2

SS8800000

  • Molecular FormulaC6H7ClN2
  • Average mass142.586 Da
  • Monoisotopic mass142.029770 Da
  • ChemSpider ID19941

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Chloro-3-phenylenediamine
1,3-Benzenediamine, 4-chloro- [ACD/Index Name]
225-877-9 [EINECS]
4-Chlor-1,3-benzoldiamin [German] [ACD/IUPAC Name]
4-Chlorbenzol-1,3-diamin [German]
4-Chloro-1,3-benzenediamine [ACD/IUPAC Name]
4-Chloro-1,3-benzènediamine [French] [ACD/IUPAC Name]
4-Chloro-1,3-diaminobenzene
4-Chloro-1,3-phenylenediamine
4-chlorobenzene-1,3-diamine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46M6FQ5PJK [DBID]
MFCD00025284 [DBID]
125172_ALDRICH [DBID]
BRN 2081090 [DBID]
C.I. 76027 [DBID]
CCRIS 143 [DBID]
CI 76027 [DBID]
HSDB 4059 [DBID]
NCI-C03305 [DBID]
NSC 6074 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 298.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.4±21.8 °C
Index of Refraction: 1.671
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 78.42
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.24
ACD/KOC (pH 7.4): 80.69
Polar Surface Area: 52 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 105.9±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) =  0.25
    Log Kow (Exper. database match) =  0.85
       Exper. Ref:  Bronaugh,RL & Congdon,ER (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00206  (Modified Grain method)
    Subcooled liquid VP: 0.00552 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):  1.535e+004
       log Kow used: 0.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11014 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-010  atm-m3/mole
   Group Method:   7.56E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.518E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (exp database)
  Log Kaw used:  -7.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0297
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0034
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4081
 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):  0.736 Pa (0.00552 mm Hg)
  Log Koa (Koawin est  ): 8.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-006 
       Octanol/air (Koa) model:  8.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000147 
       Mackay model           :  0.000326 
       Octanol/air (Koa) model:  0.00676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000237 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (expkow database)

 Volatilization from Water:
    Henry LC:  7.56E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.248E+005  hours   (3.853E+004 days)
    Half-Life from Model Lake : 1.009E+007  hours   (4.204E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00908         1.28         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 973 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.25
    Log Kow (Exper. database match) =  0.85
       Exper. Ref:  Bronaugh,RL & Congdon,ER (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00206  (Modified Grain method)
    Subcooled liquid VP: 0.00552 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):  1.535e+004
       log Kow used: 0.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11014 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-010  atm-m3/mole
   Group Method:   7.56E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.518E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (exp database)
  Log Kaw used:  -7.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0297
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0034
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4081
 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):  0.736 Pa (0.00552 mm Hg)
  Log Koa (Koawin est  ): 8.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-006 
       Octanol/air (Koa) model:  8.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000147 
       Mackay model           :  0.000326 
       Octanol/air (Koa) model:  0.00676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000237 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (expkow database)

 Volatilization from Water:
    Henry LC:  7.56E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.248E+005  hours   (3.853E+004 days)
    Half-Life from Model Lake : 1.009E+007  hours   (4.204E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00908         1.28         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 973 hr




                    

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