ChemSpider 2D Image | Butanimidate | C4H8NO

Butanimidate

  • Molecular FormulaC4H8NO
  • Average mass86.113 Da
  • Monoisotopic mass86.061134 Da
  • ChemSpider ID14194147
  • Charge - Charge


More details:






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

Butanamide, ion(1-) [ACD/Index Name]
Butanimidat [German] [ACD/IUPAC Name]
Butanimidate [ACD/IUPAC Name]
Butanimidate [French] [ACD/IUPAC Name]
ethylacetimidate

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

Density:
Boiling Point: 127.2±23.0 °C at 760 mmHg
Vapour Pressure: 5.2±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.5±6.0 kJ/mol
Flash Point: 30.7±22.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -2.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0969  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9410
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -5.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.8547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5522
   Biowin6 (MITI Non-Linear Model):   0.7087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  11.6 Pa (0.0867 mm Hg)
  Log Koa (Koawin est  ): 6.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-007 
       Octanol/air (Koa) model:  6.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.37E-006 
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  5.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8216 E-12 cm3/molecule-sec
      Half-Life =     1.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.777
      Log Koc:  0.577 

 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 = 0.317 (BCF = 2.076)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2892  hours   (120.5 days)
    Half-Life from Model Lake : 3.163E+004  hours   (1318 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.9             44.1         1000       
   Water     36              360          1000       
   Soil      62              720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 467 hr




                    

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