ChemSpider 2D Image | Benzoyl isocyanate | C8H5NO2

Benzoyl isocyanate

  • Molecular FormulaC8H5NO2
  • Average mass147.131 Da
  • Monoisotopic mass147.032028 Da
  • ChemSpider ID70586

More details:

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

1-Phenyl-1-isocyanatomethanone [ACD/IUPAC Name]
224-717-5 [EINECS]
4461-33-0 [RN]
Benzoyl isocyanate [ACD/Index Name] [ACD/IUPAC Name]
Benzoylisocyanat [German] [ACD/IUPAC Name]
Isocyanate de benzoyle [French] [ACD/IUPAC Name]
OCNVR [WLN]
(S)-(+)-1-(1-Naphthyl)ethyl Isocyanate
73671-79-1 [RN]
Benzoyl isocyanate (9CI)
More...

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

MFCD00002032 [DBID]
308188_ALDRICH [DBID]
NSC246191 [DBID]
ZINC01766603 [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: 199.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 72.2±0.0 °C
Index of Refraction: 1.543
Molar Refractivity: 41.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.21
ACD/KOC (pH 5.5): 309.86
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.21
ACD/KOC (pH 7.4): 309.86
Polar Surface Area: 47 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 132.0±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000824  (Modified Grain method)
    Subcooled liquid VP: 0.00292 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):  8359
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -4.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8056
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3155
   Biowin6 (MITI Non-Linear Model):   0.2458
 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):  0.389 Pa (0.00292 mm Hg)
  Log Koa (Koawin est  ): 6.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-006 
       Octanol/air (Koa) model:  3.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000278 
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  2.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7775 E-12 cm3/molecule-sec
      Half-Life =     6.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2912
      Log Koc:  3.464 

 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 = 0.175 (BCF = 1.496)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2622  hours   (109.2 days)
    Half-Life from Model Lake :  2.87E+004  hours   (1196 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.06            144          1000       
   Water     37.2            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 473 hr

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