ChemSpider 2D Image | MFCD00015503 | C4H7N

MFCD00015503

  • Molecular FormulaC4H7N
  • Average mass69.105 Da
  • Monoisotopic mass69.057846 Da
  • ChemSpider ID132897

More details:

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

2-Isocyanopropan [German] [ACD/IUPAC Name]
2-Isocyanopropane [ACD/IUPAC Name]
2-Isocyanopropane [French] [ACD/IUPAC Name]
598-45-8 [RN]
Isopropyl isocyanide
MFCD00015503
Propane, 2-isocyano- [ACD/Index Name]
I-PROPYLISOCYANIDE
Isopropylisocyanide

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

553344_ALDRICH [DBID]

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

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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -22.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -137.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4055
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8273.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  0.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7693
   Biowin2 (Non-Linear Model)     :   0.9311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4567
   Biowin6 (MITI Non-Linear Model):   0.6153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3966
 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):  4.45E+005 Pa (3.34E+003 mm Hg)
  Log Koa (Koawin est  ): 1.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-012 
       Octanol/air (Koa) model:  5.33E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-010 
       Mackay model           :  5.39E-010 
       Octanol/air (Koa) model:  4.27E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2746 E-12 cm3/molecule-sec
      Half-Life =     4.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.91E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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 = 0.674 (BCF = 4.726)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.0679 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8555  hours   (51.33 min)
    Half-Life from Model Lake :      79.04  hours   (3.293 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.34  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.45  percent
    Total to Air:               95.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.4            113          1000       
   Water     53.9            360          1000       
   Soil      1.52            720          1000       
   Sediment  0.154           3.24e+003    0          
     Persistence Time: 114 hr

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