ChemSpider 2D Image | Acetyl isocyanate | C3H3NO2

Acetyl isocyanate

  • Molecular FormulaC3H3NO2
  • Average mass85.061 Da
  • Monoisotopic mass85.016380 Da
  • ChemSpider ID10489205

More details:

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

Acetyl isocyanate [ACD/Index Name] [ACD/IUPAC Name]
Acetylisocyanat [German] [ACD/IUPAC Name]
Isocyanate d'acétyle [French] [ACD/IUPAC Name]
3998-25-2 [RN]
5843-42-5 [RN]
MFCD16300676

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

Density: 1.1±0.1 g/cm3
Boiling Point: 77.5±9.0 °C at 760 mmHg
Vapour Pressure: 96.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.8±3.0 kJ/mol
Flash Point: 9.5±24.1 °C
Index of Refraction: 1.446
Molar Refractivity: 20.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.47
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 43.47
Polar Surface Area: 47 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 36.9±7.0 dyne/cm
Molar Volume: 78.6±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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.964  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.835e+005
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2102e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.849E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -4.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7070
   Biowin2 (Non-Linear Model)     :   0.8582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0112  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4595
   Biowin6 (MITI Non-Linear Model):   0.5223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  117 Pa (0.876 mm Hg)
  Log Koa (Koawin est  ): 3.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-008 
       Octanol/air (Koa) model:  7.45E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.28E-007 
       Mackay model           :  2.05E-006 
       Octanol/air (Koa) model:  5.96E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1020 E-12 cm3/molecule-sec
      Half-Life =   104.863 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      395.1  hours   (16.46 days)
    Half-Life from Model Lake :       4387  hours   (182.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.27            2.52e+003    1000       
   Water     43.8            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.0802          3.24e+003    0          
     Persistence Time: 400 hr

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