ChemSpider 2D Image | (2R)-(4-Amino-2-chlorophenyl)(phenyl)acetonitrile | C14H11ClN2

(2R)-(4-Amino-2-chlorophenyl)(phenyl)acetonitrile

  • Molecular FormulaC14H11ClN2
  • Average mass242.704 Da
  • Monoisotopic mass242.061081 Da
  • ChemSpider ID600412

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-(4-Amino-2-chlorophenyl)(phenyl)acetonitrile [ACD/IUPAC Name]
(2R)-(4-Amino-2-chlorophényl)(phényl)acétonitrile [French] [ACD/IUPAC Name]
(2R)-(4-Amino-2-chlorphenyl)(phenyl)acetonitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, 4-amino-2-chloro-α-phenyl-, (αR)- [ACD/Index Name]
(2r)-(4-amino-2-chlorophenyl)(phenyl)ethanenitrile
4760-53-6 [RN]

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

ZINC00058152 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 413.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.8±27.3 °C
Index of Refraction: 1.634
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.20
ACD/KOC (pH 5.5): 1426.79
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.48
ACD/KOC (pH 7.4): 1429.01
Polar Surface Area: 50 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 193.7±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-005 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):  44.87
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.302E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -8.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6509
   Biowin2 (Non-Linear Model)     :   0.8892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1635  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0338
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3562
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 11.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.0959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1200 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3123
      Log Koc:  3.495 

 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 = 1.552 (BCF = 35.61)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+007  hours   (7.295E+005 days)
    Half-Life from Model Lake :  1.91E+008  hours   (7.958E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000436        2.67         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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