ChemSpider 2D Image | (2-Bromophenyl)(dimethylamino)acetonitrile | C10H11BrN2

(2-Bromophenyl)(dimethylamino)acetonitrile

  • Molecular FormulaC10H11BrN2
  • Average mass239.112 Da
  • Monoisotopic mass238.010559 Da
  • ChemSpider ID8832963

More details:

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

(2-Bromophenyl)(dimethylamino)acetonitrile [ACD/IUPAC Name]
(2-Bromophényl)(diméthylamino)acétonitrile [French] [ACD/IUPAC Name]
(2-Bromphenyl)(dimethylamino)acetonitril [German] [ACD/IUPAC Name]
2-(2-Bromophenyl)-2-(dimethylamino)acetonitrile
299215-38-6 [RN]
Benzeneacetonitrile, 2-bromo-α-(dimethylamino)- [ACD/Index Name]
(α-2-Bromophenyl)(α-N,N-dimethylamino)acetonitrile
[299215-38-6] [RN]
CA-4526
MFCD09878365 [MDL number]

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: 1.4±0.1 g/cm3
    Boiling Point: 296.4±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: 133.1±23.2 °C
    Index of Refraction: 1.566
    Molar Refractivity: 56.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.11
    ACD/KOC (pH 5.5): 477.44
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.88
    ACD/KOC (pH 7.4): 486.87
    Polar Surface Area: 27 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 172.8±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000304  (Modified Grain method)
    Subcooled liquid VP: 0.00107 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):  2482
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.854E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -7.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6251
   Biowin2 (Non-Linear Model)     :   0.5882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1976  (months      )
   Biowin4 (Primary Survey Model) :   2.9960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1783
   Biowin6 (MITI Non-Linear Model):   0.0630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7465
 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):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 9.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  0.00152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4346 E-12 cm3/molecule-sec
      Half-Life =     1.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  639.8
      Log Koc:  2.806 

 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 = 0.907 (BCF = 8.066)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.859E+006  hours   (7.746E+004 days)
    Half-Life from Model Lake : 2.028E+007  hours   (8.45E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.00334         34.5         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement