ChemSpider 2D Image | (2Z)-(Hydroxyimino)(phenyl)acetonitrile | C8H6N2O

(2Z)-(Hydroxyimino)(phenyl)acetonitrile

  • Molecular FormulaC8H6N2O
  • Average mass146.146 Da
  • Monoisotopic mass146.048019 Da
  • ChemSpider ID4576587

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-(Hydroxyimino)(phenyl)acetonitril [German] [ACD/IUPAC Name]
(2Z)-(Hydroxyimino)(phenyl)acetonitrile [ACD/IUPAC Name]
(2Z)-(Hydroxyimino)(phényl)acétonitrile [French] [ACD/IUPAC Name]
825-52-5 [RN]
Benzeneacetonitrile, α-(hydroxyimino)- [ACD/Index Name]
Benzeneacetonitrile, α-(hydroxyimino)-, (αZ)- [ACD/Index Name]
(2Z)-(hydroxyimino)(phenyl)ethanenitrile
(2Z)-2-hydroxyimino-2-phenyl-acetonitrile
(Z)-2-Hydroxyimino-2-phenylacetonitrile
[825-52-5] [RN]
More...

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

ZINC05239373 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 293.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 131.2±22.6 °C
Index of Refraction: 1.563
Molar Refractivity: 42.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.91
ACD/KOC (pH 5.5): 179.65
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.67
ACD/KOC (pH 7.4): 175.30
Polar Surface Area: 56 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 131.5±7.0 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-006  (Modified Grain method)
    MP  (exp database):  129 deg C
    Subcooled liquid VP: 3.71E-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):  1780
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  583.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.652E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -4.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1131
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3901
   Biowin6 (MITI Non-Linear Model):   0.2976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.00495 Pa (3.71E-005 mm Hg)
  Log Koa (Koawin est  ): 6.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000606 
       Octanol/air (Koa) model:  5.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0214 
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  4.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2958 E-12 cm3/molecule-sec
      Half-Life =     2.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  578.3
      Log Koc:  2.762 

 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 = 0.784 (BCF = 6.087)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      724.2  hours   (30.18 days)
    Half-Life from Model Lake :       8002  hours   (333.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.55            59.8         1000       
   Water     29.4            360          1000       
   Soil      67.9            720          1000       
   Sediment  0.0966          3.24e+003    0          
     Persistence Time: 484 hr

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