ChemSpider 2D Image | MFCD00025454 | C8H12N2O4

MFCD00025454

  • Molecular FormulaC8H12N2O4
  • Average mass200.192 Da
  • Monoisotopic mass200.079712 Da
  • ChemSpider ID4811436

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[(Carbamoylamino)méthylène]-3-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
6319-01-3 [RN]
Butanoic acid, 2-[[(aminocarbonyl)amino]methylene]-3-oxo-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-2-[(carbamoylamino)methylene]-3-oxobutanoate [ACD/IUPAC Name]
ETHYL 2-(UREIDOMETHYLENE)ACETOACETATE
Ethyl-(2Z)-2-[(carbamoylamino)methylen]-3-oxobutanoat [German] [ACD/IUPAC Name]
MFCD00025454
(Z)-Ethyl 3-oxo-2-(ureidomethylene)butanoate
[6319-01-3] [RN]
119180-26-6 [RN]
More...

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

03.01.6319 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 306.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 139.0±27.9 °C
Index of Refraction: 1.496
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.25
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.06
Polar Surface Area: 98 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 164.2±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) =  -1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000181 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.118e+004
       log Kow used: -1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.718e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Neutral Organics
       Ureas(substituted)
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.50  (KowWin est)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8332
   Biowin2 (Non-Linear Model)     :   0.9780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8745  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7656  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6345
   Biowin6 (MITI Non-Linear Model):   0.6278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4094
 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):  0.0241 Pa (0.000181 mm Hg)
  Log Koa (Koawin est  ): 11.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00447 
       Mackay model           :  0.00985 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1878 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.358 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.472500 E-17 cm3/molecule-sec
      Half-Life =     2.425 Days (at 7E11 mol/cm3)
      Half-Life =     58.209 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00716 (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 :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.02E+011  hours   (2.925E+010 days)
    Half-Life from Model Lake : 7.659E+012  hours   (3.191E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.79e-008       10.4         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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