ChemSpider 2D Image | Cyanomethyl benzoate | C9H7NO2

Cyanomethyl benzoate

  • Molecular FormulaC9H7NO2
  • Average mass161.157 Da
  • Monoisotopic mass161.047684 Da
  • ChemSpider ID244504

More details:

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

939-56-0 [RN]
Acetonitrile, 2-(benzoyloxy)- [ACD/Index Name]
Benzoate de cyanométhyle [French] [ACD/IUPAC Name]
Cyanmethyl-benzoat [German] [ACD/IUPAC Name]
Cyanomethyl benzoate [ACD/IUPAC Name]
95050-99-0 [RN]
AC1L5MOC
AC1Q62KS
Acetonitrile, (benzoyloxy)-
AGN-PC-0JP38I
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC126784 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 317.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.9±3.0 kJ/mol
    Flash Point: 148.4±9.9 °C
    Index of Refraction: 1.533
    Molar Refractivity: 42.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.73
    ACD/KOC (pH 5.5): 164.15
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.73
    ACD/KOC (pH 7.4): 164.15
    Polar Surface Area: 50 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 137.2±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0825  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6901
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -2.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2801
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9229  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7386
   Biowin6 (MITI Non-Linear Model):   0.8297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7750
 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):  10.4 Pa (0.0777 mm Hg)
  Log Koa (Koawin est  ): 3.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-007 
       Octanol/air (Koa) model:  4.47E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-005 
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  3.57E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9143 E-12 cm3/molecule-sec
      Half-Life =    11.699 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.99
      Log Koc:  1.699 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.070E+001  L/mol-sec
  Kb Half-Life at pH 8:       9.302  hours  
  Kb Half-Life at pH 7:       3.876  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.111  hours
    Half-Life from Model Lake :      205.8  hours   (8.577 days)

 Removal In Wastewater Treatment:
    Total removal:               6.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                4.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.4            281          1000       
   Water     42.2            360          1000       
   Soil      42.4            720          1000       
   Sediment  0.0823          3.24e+003    0          
     Persistence Time: 281 hr

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