ChemSpider 2D Image | tert-Butyl Isocyanate | C5H9NO

tert-Butyl Isocyanate

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID56197

More details:

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

1609-86-5 [RN]
216-544-9 [EINECS]
2-Isocyanato-2-methylpropan [German] [ACD/IUPAC Name]
2-Isocyanato-2-methylpropane [ACD/IUPAC Name]
2-Isocyanato-2-méthylpropane [French] [ACD/IUPAC Name]
Propane, 2-isocyanato-2-methyl- [ACD/Index Name]
tert-Butyl Isocyanate
[1609-86-5] [RN]
1,1-DIMETHYLETHYL ISOCYANATE
216-544-9MFCD00002035
More...

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

2RHQ1BS36D [DBID]
MFCD00002035 [DBID]
144452_ALDRICH [DBID]
CCRIS 3590 [DBID]
UN2484 [DBID]
UNII:2RHQ1BS36D [DBID]
UNII-2RHQ1BS36D [DBID]
ZINC01849985 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 85.5±0.0 °C at 760 mmHg
Vapour Pressure: 69.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.6±3.0 kJ/mol
Flash Point: -4.4±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 29.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.32
ACD/KOC (pH 5.5): 300.47
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.32
ACD/KOC (pH 7.4): 300.47
Polar Surface Area: 29 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 26.1±7.0 dyne/cm
Molar Volume: 117.3±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.2  (Modified Grain method)
    MP  (exp database):  85.5 deg C
    Subcooled liquid VP: 50.1 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):  1721
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5061.4 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]:  1.000E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -1.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5164
   Biowin2 (Non-Linear Model)     :   0.4695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7680  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4861
   Biowin6 (MITI Non-Linear Model):   0.5302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  6.68E+003 Pa (50.1 mm Hg)
  Log Koa (Koawin est  ): 3.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E-010 
       Octanol/air (Koa) model:  3.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-008 
       Mackay model           :  3.59E-008 
       Octanol/air (Koa) model:  3.13E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5018 E-12 cm3/molecule-sec
      Half-Life =    21.314 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 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 = 0.954 (BCF = 9.002)
       log Kow used: 2.15 (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:              47.60  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.51  percent
    Total to Air:               46.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.7            511          1000       
   Water     35.8            360          1000       
   Soil      28.4            720          1000       
   Sediment  0.15            3.24e+003    0          
     Persistence Time: 186 hr

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