ChemSpider 2D Image | Phenethyl isocyanate | C9H9NO

Phenethyl isocyanate

  • Molecular FormulaC9H9NO
  • Average mass147.174 Da
  • Monoisotopic mass147.068420 Da
  • ChemSpider ID141125

More details:

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

(2-Isocyanatoethyl)benzene [ACD/IUPAC Name]
(2-Isocyanatoéthyl)benzène [French] [ACD/IUPAC Name]
(2-Isocyanatoethyl)benzol [German] [ACD/IUPAC Name]
1943-82-4 [RN]
2-Phenylethyl isocyanate
2-Phenylethylisocyanate
413-080-0 [EINECS]
Benzene, (2-isocyanatoethyl)- [ACD/Index Name]
OCN2R [WLN]
Phenethyl isocyanate
More...

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

MFCD00037044 [DBID]
1448240 [DBID]
456179_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02384722 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 228.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 67.4±22.6 °C
Index of Refraction: 1.514
Molar Refractivity: 45.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.42
ACD/KOC (pH 5.5): 839.86
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.42
ACD/KOC (pH 7.4): 839.86
Polar Surface Area: 29 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 150.8±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0809  (Modified Grain method)
    Subcooled liquid VP: 0.0878 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):  220.3
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.112E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -2.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8602
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8211  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3091
   Biowin6 (MITI Non-Linear Model):   0.3063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 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):  11.7 Pa (0.0878 mm Hg)
  Log Koa (Koawin est  ): 5.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-007 
       Octanol/air (Koa) model:  5.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.26E-006 
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  4.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1427 E-12 cm3/molecule-sec
      Half-Life =     1.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3249
      Log Koc:  3.512 

 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 = 1.599 (BCF = 39.68)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.398  hours
    Half-Life from Model Lake :      193.3  hours   (8.056 days)

 Removal In Wastewater Treatment:
    Total removal:              10.10  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.33  percent
    Total to Air:                4.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.24            35.9         1000       
   Water     21.9            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.359           3.24e+003    0          
     Persistence Time: 434 hr

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