ChemSpider 2D Image | methyl 2,2-diethoxyacetimidate | C7H15NO3

methyl 2,2-diethoxyacetimidate

  • Molecular FormulaC7H15NO3
  • Average mass161.199 Da
  • Monoisotopic mass161.105194 Da
  • ChemSpider ID16313342

More details:

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

2,2-Diéthoxyéthanimidate de méthyle [French] [ACD/IUPAC Name]
76742-48-8 [RN]
Ethanimidic acid, 2,2-diethoxy-, methyl ester [ACD/Index Name]
methyl 2,2-diethoxyacetimidate
Methyl 2,2-diethoxyethanimidate [ACD/IUPAC Name]
Methyl-2,2-diethoxyethanimidat [German] [ACD/IUPAC Name]
2,2-diethoxy-1-methoxyethanimine
2,2-diethoxyethanimidic acid methyl ester
2,2-diethoxy-ethanimidic acid methyl ester
methyl 2,2-diethoxyethanecarboximidate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 159.0±50.0 °C at 760 mmHg
    Vapour Pressure: 3.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.9±3.0 kJ/mol
    Flash Point: 50.0±30.1 °C
    Index of Refraction: 1.422
    Molar Refractivity: 40.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): -0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.77
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.58
    ACD/KOC (pH 7.4): 64.62
    Polar Surface Area: 52 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 28.5±7.0 dyne/cm
    Molar Volume: 158.8±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.163  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.108e+004
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.120E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -5.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0239
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8256  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2849
   Biowin6 (MITI Non-Linear Model):   0.1787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0310
 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):  20.1 Pa (0.151 mm Hg)
  Log Koa (Koawin est  ): 6.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  1.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-006 
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  9.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0278 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.787E+004  hours   (744.6 days)
    Half-Life from Model Lake : 1.951E+005  hours   (8127 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.451           6.75         1000       
   Water     39.9            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0788          3.24e+003    0          
     Persistence Time: 445 hr

    Click to predict properties on the Chemicalize site


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