ChemSpider 2D Image | 2-Amino-4-bromobenzonitrile | C7H5BrN2

2-Amino-4-bromobenzonitrile

  • Molecular FormulaC7H5BrN2
  • Average mass197.032 Da
  • Monoisotopic mass195.963608 Da
  • ChemSpider ID8096271

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

2-Amino-4-brombenzonitril [German] [ACD/IUPAC Name]
2-Amino-4-bromobenzonitrile [ACD/IUPAC Name]
2-Amino-4-bromobenzonitrile [French] [ACD/IUPAC Name]
304858-65-9 [RN]
Benzonitrile, 2-amino-4-bromo- [ACD/Index Name]
MFCD08752638 [MDL number]
[304858-65-9] [RN]
2-amino-4-bromo-benzonitrile
2-Amino-4-Bromobenzonitrile (en)
2-amino-4-bromobenzonitrile(rs20015151)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 317.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.9±3.0 kJ/mol
    Flash Point: 146.0±23.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 42.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.31
    ACD/KOC (pH 5.5): 371.28
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.31
    ACD/KOC (pH 7.4): 371.28
    Polar Surface Area: 50 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 116.6±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000471  (Modified Grain method)
    Subcooled liquid VP: 0.0018 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):  425.6
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1993.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-009  atm-m3/mole
   Group Method:   7.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.869E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -6.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6167
   Biowin2 (Non-Linear Model)     :   0.7807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2314
   Biowin6 (MITI Non-Linear Model):   0.0918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  0.24 Pa (0.0018 mm Hg)
  Log Koa (Koawin est  ): 8.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  9.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000451 
       Mackay model           :  0.000999 
       Octanol/air (Koa) model:  0.00746 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9652 E-12 cm3/molecule-sec
      Half-Life =     0.894 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.92
      Log Koc:  1.643 

 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 = 0.889 (BCF = 7.741)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.087E+005  hours   (4530 days)
    Half-Life from Model Lake : 1.186E+006  hours   (4.942E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.0663          21.5         1000       
   Water     22.5            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.0934          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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