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Search term: MF = 'C_{15}H_{13}BrN_{2}'
ChemSpider 2D Image | (4-Bromophenyl)[(2-methylphenyl)amino]acetonitrile | C15H13BrN2

(4-Bromophenyl)[(2-methylphenyl)amino]acetonitrile

  • Molecular FormulaC15H13BrN2
  • Average mass301.181 Da
  • Monoisotopic mass300.026215 Da
  • ChemSpider ID4384062

More details:

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

(4-Bromophenyl)[(2-methylphenyl)amino]acetonitrile [ACD/IUPAC Name]
(4-Bromophényl)[(2-méthylphényl)amino]acétonitrile [French] [ACD/IUPAC Name]
(4-Bromphenyl)[(2-methylphenyl)amino]acetonitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, 4-bromo-α-[(2-methylphenyl)amino]- [ACD/Index Name]
(2R)-2-(4-bromophenyl)-2-(2-methylanilino)acetonitrile
(4-bromophenyl)(2-toluidino)acetonitrile
2-(4-bromophenyl)-2-(2-methylanilino)acetonitrile
723248-53-1 [RN]
AC1NQ0P7
AGN-PC-0JXTE4
More...

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

AJ-292/42152698 [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: 442.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.2±27.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1204.91
    ACD/KOC (pH 5.5): 5584.01
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1204.92
    ACD/KOC (pH 7.4): 5584.03
    Polar Surface Area: 36 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 212.7±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-007  (Modified Grain method)
    Subcooled liquid VP: 9.61E-006 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):  2.956
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.208 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.776E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -8.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6217
   Biowin2 (Non-Linear Model)     :   0.5910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1054  (months      )
   Biowin4 (Primary Survey Model) :   3.0176  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0057
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5439
 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):  0.00128 Pa (9.61E-006 mm Hg)
  Log Koa (Koawin est  ): 12.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  0.811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.078 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3336 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4240
      Log Koc:  3.627 

 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 = 2.317 (BCF = 207.6)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+007  hours   (6.873E+005 days)
    Half-Life from Model Lake : 1.799E+008  hours   (7.498E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000317        4.48         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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