ChemSpider 2D Image | .alpha.-Cyanodeoxybenzoin | C15H11NO

α-Cyanodeoxybenzoin

  • Molecular FormulaC15H11NO
  • Average mass221.254 Da
  • Monoisotopic mass221.084061 Da
  • ChemSpider ID20227

More details:






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

3-Oxo-2,3-diphenylpropanenitrile [ACD/IUPAC Name]
3-Oxo-2,3-diphénylpropanenitrile [French] [ACD/IUPAC Name]
3-Oxo-2,3-diphenylpropannitril [German] [ACD/IUPAC Name]
3-OXO-2,3-DIPHENYL-PROPIONITRILE
5415-07-6 [RN]
Benzenepropanenitrile, β-oxo-α-phenyl-
Benzenepropanenitrile, β-oxo-α-phenyl- [ACD/Index Name]
MFCD00193641 [MDL number]
α-Benzoylbenzyl cyanide
α-Benzoylphenylacetonitrile
More...

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

AI3-19354 [DBID]
BRN 0646139 [DBID]
NSC 11189 [DBID]
NSC 122780 [DBID]
NSC11189 [DBID]
NSC122780 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 381.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.3±24.6 °C
Index of Refraction: 1.595
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 41 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 192.3±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-006  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  146
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  271.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -7.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2122
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3157
   Biowin6 (MITI Non-Linear Model):   0.2091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0407
 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):  0.00667 Pa (5E-005 mm Hg)
  Log Koa (Koawin est  ): 10.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00045 
       Octanol/air (Koa) model:  0.00526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6799 E-12 cm3/molecule-sec
      Half-Life =     1.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1203
      Log Koc:  3.080 

 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 = 0.354 (BCF = 2.26)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.647E+006  hours   (1.103E+005 days)
    Half-Life from Model Lake : 2.888E+007  hours   (1.203E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.00279         38.4         1000       
   Water     16.5            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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