ChemSpider 2D Image | Tert-Butyl isocyanide | C5H9N

Tert-Butyl isocyanide

  • Molecular FormulaC5H9N
  • Average mass83.132 Da
  • Monoisotopic mass83.073502 Da
  • ChemSpider ID22045

More details:

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

.tert.-Butylisocyanide
230-553-5 [EINECS]
2-Isocyano-2-methylpropan [German] [ACD/IUPAC Name]
2-Isocyano-2-methylpropane [ACD/IUPAC Name]
2-Isocyano-2-Methyl-Propane
2-Isocyano-2-méthylpropane [French] [ACD/IUPAC Name]
2-Methyl-2-isocyanopropane
7188-38-7 [RN]
Propane, 2-isocyano-2-methyl- [ACD/Index Name]
t-butyl isocyanide
More...

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

EQ7102500 [DBID]
MFCD00000002 [DBID]
20074_FLUKA [DBID]
260630_ALDRICH [DBID]
EINECS 230-553-5 [DBID]
NSC 141687 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 4 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -5.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -118.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1581
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4244.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.258E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  0.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5240
   Biowin2 (Non-Linear Model)     :   0.5262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8033  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.6417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.75E+005 Pa (2.06E+003 mm Hg)
  Log Koa (Koawin est  ): 1.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-011 
       Octanol/air (Koa) model:  1.16E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-010 
       Mackay model           :  8.74E-010 
       Octanol/air (Koa) model:  9.27E-010 

 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): 6.34E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 1.024 (BCF = 10.56)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.0901 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9363  hours   (56.18 min)
    Half-Life from Model Lake :      86.67  hours   (3.611 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.22  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.70  percent
    Total to Air:               96.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52.8            511          1000       
   Water     45.2            360          1000       
   Soil      1.82            720          1000       
   Sediment  0.214           3.24e+003    0          
     Persistence Time: 136 hr

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