ChemSpider 2D Image | Methyl (1Z)-butanimidate | C5H11NO

Methyl (1Z)-butanimidate

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID4955486

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-Butanimidate de méthyle [French] [ACD/IUPAC Name]
Butanimidic acid, methyl ester, (1Z)- [ACD/Index Name]
Methyl (1Z)-butanimidate [ACD/IUPAC Name]
Methyl-(1Z)-butanimidat [German] [ACD/IUPAC Name]
54942-33-5 [RN]
Butanimidic acid, methyl ester [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 87.0±23.0 °C at 760 mmHg
Vapour Pressure: 72.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.4±3.0 kJ/mol
Flash Point: 6.4±22.6 °C
Index of Refraction: 1.414
Molar Refractivity: 28.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.80
Polar Surface Area: 33 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 26.5±7.0 dyne/cm
Molar Volume: 114.1±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2183
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5761.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters (imidic)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.280E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -2.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5109
   Biowin6 (MITI Non-Linear Model):   0.6233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  657 Pa (4.93 mm Hg)
  Log Koa (Koawin est  ): 4.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-009 
       Octanol/air (Koa) model:  1.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-007 
       Mackay model           :  3.65E-007 
       Octanol/air (Koa) model:  8.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1666 E-12 cm3/molecule-sec
      Half-Life =     1.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.65E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.13
      Log Koc:  1.118 

 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 = 0.856 (BCF = 7.174)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.76  hours
    Half-Life from Model Lake :      201.7  hours   (8.404 days)

 Removal In Wastewater Treatment:
    Total removal:               5.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                3.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.39            41.6         1000       
   Water     30.2            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 373 hr

Click to predict properties on the Chemicalize site


Advertisement