ChemSpider 2D Image | DIETHYL OXIMINOMALONATE | C7H11NO5

DIETHYL OXIMINOMALONATE

  • Molecular FormulaC7H11NO5
  • Average mass189.166 Da
  • Monoisotopic mass189.063721 Da
  • ChemSpider ID4911568

More details:

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

(Hydroxyimino)malonate de diéthyle [French] [ACD/IUPAC Name]
6829-41-0 [RN]
Bis-(ethoxycarbonyl)hydroxyiminomethane
Diethyl (hydroxyimino)malonate [ACD/IUPAC Name]
DIETHYL OXIMINOMALONATE
Diethyl-(hydroxyimino)malonat [German] [ACD/IUPAC Name]
MFCD00019949 [MDL number]
propanedioic acid, (hydroxyimino)-, diethyl ester
Propanedioic acid, 2-(hydroxyimino)-, diethyl ester [ACD/Index Name]
[6829-41-0] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 281.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.3±6.0 kJ/mol
Flash Point: 123.8±22.6 °C
Index of Refraction: 1.471
Molar Refractivity: 42.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 52.82
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.63
Polar Surface Area: 85 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 153.1±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000744  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  457.4
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17969 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.049E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -7.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0058
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0616  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9365
   Biowin6 (MITI Non-Linear Model):   0.9456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0726
 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):  0.103 Pa (0.000772 mm Hg)
  Log Koa (Koawin est  ): 9.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E-005 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3234 E-12 cm3/molecule-sec
      Half-Life =     3.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.28
      Log Koc:  1.285 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.135 (BCF = 13.65)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.13E+005  hours   (3.804E+004 days)
    Half-Life from Model Lake :  9.96E+006  hours   (4.15E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.0161          77.2         1000       
   Water     19.4            360          1000       
   Soil      80.4            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 743 hr

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