ChemSpider 2D Image | 4,5-dichlorbenzol-1,2-diamin | C6H6Cl2N2

4,5-dichlorbenzol-1,2-diamin

  • Molecular FormulaC6H6Cl2N2
  • Average mass177.031 Da
  • Monoisotopic mass175.990799 Da
  • ChemSpider ID71619

More details:

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

1,2-Benzenediamine, 4,5-dichloro- [ACD/Index Name]
1,2-Diamino-4,5-dichlorobenzene
1,2-Dichloro-4,5-diaminobenzene
226-305-0 [EINECS]
4,5-Dichlor-1,2-benzoldiamin [German] [ACD/IUPAC Name]
4,5-dichlorbenzol-1,2-diamin
4,5-Dichloro-1,2-benzenediamine [ACD/IUPAC Name]
4,5-Dichloro-1,2-benzènediamine [French] [ACD/IUPAC Name]
4,5-Dichloro-1,2-phenylenediamine
4,5-dichlorobenzene-1,2-diamine
More...

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

36214_FLUKA [DBID]
CCRIS 4693 [DBID]
D71607_ALDRICH [DBID]
NSC 1577 [DBID]
NSC1577 [DBID]
ZINC00153086 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 346.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.3±26.5 °C
Index of Refraction: 1.679
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.15
ACD/KOC (pH 5.5): 329.69
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.19
ACD/KOC (pH 7.4): 330.29
Polar Surface Area: 52 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 117.9±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) =  1.45
    Log Kow (Exper. database match) =  2.00
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-005  (Modified Grain method)
    MP  (exp database):  159-162 deg C
    Subcooled liquid VP: 0.00152 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):  1115
       log Kow used: 2.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2779.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-010  atm-m3/mole
   Group Method:   6.43E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (exp database)
  Log Kaw used:  -7.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1691
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1248  (months      )
   Biowin4 (Primary Survey Model) :   3.0449  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1011
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7150
 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):  0.203 Pa (0.00152 mm Hg)
  Log Koa (Koawin est  ): 9.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000534 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2226 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 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 = 0.840 (BCF = 6.918)
       log Kow used: 2.00 (expkow database)

 Volatilization from Water:
    Henry LC:  6.43E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.212E+006  hours   (5.048E+004 days)
    Half-Life from Model Lake : 1.322E+007  hours   (5.507E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.00457         7.09         1000       
   Water     23.3            1.44e+003    1000       
   Soil      76.6            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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