ChemSpider 2D Image | Diethyl aminomalonate | C7H13NO4

Diethyl aminomalonate

  • Molecular FormulaC7H13NO4
  • Average mass175.182 Da
  • Monoisotopic mass175.084457 Da
  • ChemSpider ID73327

More details:






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

229-905-0 [EINECS]
6829-40-9 [RN]
Aminomalonate de diéthyle [French] [ACD/IUPAC Name]
diethyl 2-aminomalonate
Diethyl aminomalonate [ACD/IUPAC Name]
Diethyl-aminomalonat [German] [ACD/IUPAC Name]
MFCD00130009 [MDL number]
Propanedioic acid, 2-amino-, 1,3-diethyl ester
Propanedioic acid, 2-amino-, diethyl ester [ACD/Index Name]
Propanedioic acid, amino-, diethyl ester
More...

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

NSC 121992 [DBID]
NSC121992 [DBID]
NSC76074 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 200.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 52.3±18.1 °C
Index of Refraction: 1.448
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.93
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.65
Polar Surface Area: 79 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 155.1±3.0 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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.242  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.578E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -7.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1663
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1169  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0962  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9607
   Biowin6 (MITI Non-Linear Model):   0.9466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0841
 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):  29.7 Pa (0.223 mm Hg)
  Log Koa (Koawin est  ): 6.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  8.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-006 
       Mackay model           :  8.07E-006 
       Octanol/air (Koa) model:  7.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0572 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.86E-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]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.132E+005  hours   (2.138E+004 days)
    Half-Life from Model Lake : 5.599E+006  hours   (2.333E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0346          9.85         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 569 hr




                    

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