ChemSpider 2D Image | Dimethyl (hydroxyimino)malonate | C5H7NO5

Dimethyl (hydroxyimino)malonate

  • Molecular FormulaC5H7NO5
  • Average mass161.113 Da
  • Monoisotopic mass161.032425 Da
  • ChemSpider ID4911612

More details:






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

(Hydroxyimino)malonate de diméthyle [French] [ACD/IUPAC Name]
42937-74-6 [RN]
Bis-(methoxycarbonyl)hydroxyiminomethane
Dimethyl (hydroxyimino)malonate [ACD/IUPAC Name]
Dimethyl 2-(hydroxyimino)malonate
dimethyl 2-(hydroxyimino)malonate|DIMETHYL (HYDROXYIMINO)-MALONATE
Dimethyl-(hydroxyimino)malonat [German] [ACD/IUPAC Name]
MFCD00136215 [MDL number]
Propanedioic acid, 2-(hydroxyimino)-, dimethyl ester [ACD/Index Name]
[42937-74-6]
More...

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

AIDS027472 [DBID]
AIDS-027472 [DBID]
NSC118613 [DBID]
NSC157353 [DBID]
ZINC01385595 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 251.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.7±6.0 kJ/mol
Flash Point: 105.7±22.6 °C
Index of Refraction: 1.469
Molar Refractivity: 33.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.83
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.56
Polar Surface Area: 85 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 120.8±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00694  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4301
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8149e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.421E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -7.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0192
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1235  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9211
   Biowin6 (MITI Non-Linear Model):   0.9430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0206
 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):  0.875 Pa (0.00656 mm Hg)
  Log Koa (Koawin est  ): 9.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-006 
       Octanol/air (Koa) model:  0.000301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000274 
       Octanol/air (Koa) model:  0.0235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4352 E-12 cm3/molecule-sec
      Half-Life =    24.577 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000199 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.237E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.775  years  
  Kb Half-Life at pH 7:      17.753  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.379 (BCF = 2.393)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+006  hours   (6.181E+004 days)
    Half-Life from Model Lake : 1.618E+007  hours   (6.743E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0106          590          1000       
   Water     30.4            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 641 hr




                    

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