ChemSpider 2D Image | 2-Amino-3,5-dichlorobenzonitrile | C7H4Cl2N2

2-Amino-3,5-dichlorobenzonitrile

  • Molecular FormulaC7H4Cl2N2
  • Average mass187.026 Da
  • Monoisotopic mass185.975159 Da
  • ChemSpider ID644278

More details:






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

2-Amino-3,5-dichlorbenzonitril [German] [ACD/IUPAC Name]
2-Amino-3,5-dichlorobenzonitrile [ACD/IUPAC Name]
2-Amino-3,5-dichlorobenzonitrile [French] [ACD/IUPAC Name]
36764-94-0 [RN]
Benzonitrile, 2-amino-3,5-dichloro- [ACD/Index Name]
[36764-94-0]
135540-11-3 [RN]
2,4-Dichloro-6-cyanoaniline
2-amino-3,5-dichlorobenzenecarbonitrile
2-Amino-3,5-dichloro-benzonitrile
More...

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

MFCD00158947 [DBID]
642819_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00165499 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 284.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 126.0±27.3 °C
Index of Refraction: 1.626
Molar Refractivity: 44.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.15
ACD/KOC (pH 5.5): 714.50
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 68.15
ACD/KOC (pH 7.4): 714.50
Polar Surface Area: 50 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 125.9±5.0 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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000259  (Modified Grain method)
    Subcooled liquid VP: 0.00116 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):  218
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  460.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-008  atm-m3/mole
   Group Method:   1.31E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.924E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -6.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3669
   Biowin2 (Non-Linear Model)     :   0.2807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1553  (months      )
   Biowin4 (Primary Survey Model) :   3.0736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0985
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4371
 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):  0.155 Pa (0.00116 mm Hg)
  Log Koa (Koawin est  ): 8.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  0.000171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0007 
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.0135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2069 E-12 cm3/molecule-sec
      Half-Life =    51.689 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.61
      Log Koc:  1.861 

 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 = 1.196 (BCF = 15.71)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.112E+004  hours   (2547 days)
    Half-Life from Model Lake : 6.669E+005  hours   (2.779E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0742          1.24e+003    1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.28e+003 hr




                    

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