ChemSpider 2D Image | Benzyl isocyanate | C8H7NO

Benzyl isocyanate

  • Molecular FormulaC8H7NO
  • Average mass133.147 Da
  • Monoisotopic mass133.052765 Da
  • ChemSpider ID69103

More details:

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

(Isocyanatomethyl)benzene [ACD/IUPAC Name]
(Isocyanatométhyl)benzène [French] [ACD/IUPAC Name]
(Isocyanatomethyl)benzol [German] [ACD/IUPAC Name]
221-640-9 [EINECS]
3173-56-6 [RN]
Benzene, (isocyanatomethyl)- [ACD/Index Name]
Benzene, isocyanatomethyl-
Benzyl isocyanate
Isocyanatomethylbenzene
[3173-56-6] [RN]
More...

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

8I2LI357GQ [DBID]
MFCD00009701 [DBID]
227269_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC118415 [DBID]
UNII:8I2LI357GQ [DBID]
UNII-8I2LI357GQ [DBID]
ZINC01708235 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      10-23/25-36/37/38-42 Alfa Aesar L02633
      23-26-36/37-45 Alfa Aesar L02633
      6.1 Alfa Aesar L02633
      Danger Alfa Aesar L02633
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar L02633
      H301-H330-H334-H226-H315-H319-H335 Alfa Aesar L02633
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar L02633
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1137 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 90 C; End T: 200 C; End time: 10 min; CAS no: 3173566; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Robledo, N.; Arzuffi, R., Identificacion de los compuestos volatiles de papaya y cuaguayote mediante microextraccion en fase solida, cromatografia de gases y espectrometria de masas, Rev. Latinoamericana Quim., 32(1), 2004, 30-36.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 198.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 45.0±0.0 °C
Index of Refraction: 1.518
Molar Refractivity: 40.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.86
ACD/KOC (pH 5.5): 538.10
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.86
ACD/KOC (pH 7.4): 538.10
Polar Surface Area: 29 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 37.8±7.0 dyne/cm
Molar Volume: 134.6±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.249  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  662.3
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  414.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.587E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -2.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8122
   Biowin2 (Non-Linear Model)     :   0.9487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9269  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3014
   Biowin6 (MITI Non-Linear Model):   0.3011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  30.5 Pa (0.229 mm Hg)
  Log Koa (Koawin est  ): 5.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-008 
       Octanol/air (Koa) model:  2.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-006 
       Mackay model           :  7.86E-006 
       Octanol/air (Koa) model:  1.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7791 E-12 cm3/molecule-sec
      Half-Life =     1.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 1.220 (BCF = 16.61)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.22  hours
    Half-Life from Model Lake :      208.3  hours   (8.678 days)

 Removal In Wastewater Treatment:
    Total removal:               6.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  percent
    Total to Air:                3.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.96            44.4         1000       
   Water     25              360          1000       
   Soil      70.9            720          1000       
   Sediment  0.171           3.24e+003    0          
     Persistence Time: 412 hr

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