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ChemSpider 2D Image | 1-Isocyanobutane | C5H9N

1-Isocyanobutane

  • Molecular FormulaC5H9N
  • Average mass83.132 Da
  • Monoisotopic mass83.073502 Da
  • ChemSpider ID68507

More details:






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

1-Isocyanobutan [German] [ACD/IUPAC Name]
1-Isocyanobutane [ACD/IUPAC Name]
1-Isocyanobutane [French] [ACD/IUPAC Name]
220-458-7 [EINECS]
2769-64-4 [RN]
Butane, 1-isocyano- [ACD/Index Name]
Butyl isocyanide
MFCD00000008 [MDL number]
n-butyl isocyanide
n-Butylisocyanide
More...

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

133280_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: 3
#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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  22.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -111.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  120 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1271
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1724.5 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]:  1.618E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  0.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8711
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2389  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9283  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6135
   Biowin6 (MITI Non-Linear Model):   0.8075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4023
 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):  2.35E+003 Pa (17.6 mm Hg)
  Log Koa (Koawin est  ): 1.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-009 
       Octanol/air (Koa) model:  1.49E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-008 
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  1.19E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8780 E-12 cm3/molecule-sec
      Half-Life =     2.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 1.109 (BCF = 12.86)
       log Kow used: 2.35 (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:     0.82  percent
    Total to Air:               96.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.1            66.2         1000       
   Water     58.8            360          1000       
   Soil      2.79            720          1000       
   Sediment  0.325           3.24e+003    0          
     Persistence Time: 105 hr




                    

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