ChemSpider 2D Image | Isobutyl isocyanate | C5H9NO

Isobutyl isocyanate

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID55220

More details:

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

1873-29-6 [RN]
1-Isocyanato-2-methylpropan [German] [ACD/IUPAC Name]
1-Isocyanato-2-methylpropane [ACD/IUPAC Name]
1-Isocyanato-2-méthylpropane [French] [ACD/IUPAC Name]
217-495-6 [EINECS]
2-METHYLPROPYLISOCYANATE
Isobutyl isocyanate
Propane, 1-isocyanato-2-methyl- [ACD/Index Name]
[1873-29-6] [RN]
2-methylpropanisocyanate
More...

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

MFCD00036022 [DBID]
UN2486 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 104.7±9.0 °C at 760 mmHg
Vapour Pressure: 30.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 17.1±13.6 °C
Index of Refraction: 1.430
Molar Refractivity: 29.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.80
ACD/KOC (pH 5.5): 346.50
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.80
ACD/KOC (pH 7.4): 346.50
Polar Surface Area: 29 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 27.3±7.0 dyne/cm
Molar Volume: 112.8±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  101.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  28.9  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  106 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1598
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3446.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.359E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -1.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.8322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9801  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4168
   Biowin6 (MITI Non-Linear Model):   0.5081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5371
 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):  3.64E+003 Pa (27.3 mm Hg)
  Log Koa (Koawin est  ): 3.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-010 
       Octanol/air (Koa) model:  4.29E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.98E-008 
       Mackay model           :  6.59E-008 
       Octanol/air (Koa) model:  3.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8696 E-12 cm3/molecule-sec
      Half-Life =     2.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.79E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.3
      Log Koc:  2.362 

 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 = 0.983 (BCF = 9.623)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.00217 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.285  hours
    Half-Life from Model Lake :       97.5  hours   (4.062 days)

 Removal In Wastewater Treatment:
    Total removal:              47.62  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.55  percent
    Total to Air:               46.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23              66.3         1000       
   Water     41.5            360          1000       
   Soil      35.3            720          1000       
   Sediment  0.184           3.24e+003    0          
     Persistence Time: 160 hr

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