ChemSpider 2D Image | 3-Benzoylpropionitrile | C10H9NO

3-Benzoylpropionitrile

  • Molecular FormulaC10H9NO
  • Average mass159.185 Da
  • Monoisotopic mass159.068420 Da
  • ChemSpider ID122084

More details:

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

(γ-Oxo)-benzenebutanenitrile
2-Cyanoethyl phenyl ketone
3-Benzoylpropionitrile
3-Cyano-1-phenylpropan-1-one
4-Oxo-4-phenylbutanenitrile [ACD/IUPAC Name]
4-Oxo-4-phénylbutanenitrile [French] [ACD/IUPAC Name]
4-Oxo-4-phenylbutannitril [German] [ACD/IUPAC Name]
5343-98-6 [RN]
Benzenebutanenitrile, γ-oxo- [ACD/Index Name]
MFCD00126350 [MDL number]
More...

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

667269_ALDRICH [DBID]
NSC520 [DBID]
ZINC01555580 [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: 325.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 150.7±23.2 °C
Index of Refraction: 1.529
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.06
ACD/KOC (pH 5.5): 141.01
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.06
ACD/KOC (pH 7.4): 141.01
Polar Surface Area: 41 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 147.4±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00102  (Modified Grain method)
    Subcooled liquid VP: 0.00242 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):  3636
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9216.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-009  atm-m3/mole
   Group Method:   1.38E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.876E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -6.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1137
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5679
   Biowin6 (MITI Non-Linear Model):   0.6123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2372
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.323 Pa (0.00242 mm Hg)
  Log Koa (Koawin est  ): 7.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-006 
       Octanol/air (Koa) model:  1.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000336 
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5536 E-12 cm3/molecule-sec
      Half-Life =     4.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.55
      Log Koc:  1.760 

 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 = -0.626 (BCF = 0.2365)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.353E+005  hours   (2.23E+004 days)
    Half-Life from Model Lake :  5.84E+006  hours   (2.433E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0301          101          1000       
   Water     32.9            360          1000       
   Soil      67              720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 621 hr

Click to predict properties on the Chemicalize site


Advertisement