ChemSpider 2D Image | Ethyl (2Z)-2-{[(4-carbamoyl-1,2,5-oxadiazol-3-yl)amino]methylene}-3-oxobutanoate | C10H12N4O5

Ethyl (2Z)-2-{[(4-carbamoyl-1,2,5-oxadiazol-3-yl)amino]methylene}-3-oxobutanoate

  • Molecular FormulaC10H12N4O5
  • Average mass268.226 Da
  • Monoisotopic mass268.080780 Da
  • ChemSpider ID4893203

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-{[(4-Carbamoyl-1,2,5-oxadiazol-3-yl)amino]méthylène}-3-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-[[[4-(aminocarbonyl)-1,2,5-oxadiazol-3-yl]amino]methylene]-3-oxo-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-2-{[(4-carbamoyl-1,2,5-oxadiazol-3-yl)amino]methylene}-3-oxobutanoate [ACD/IUPAC Name]
Ethyl-(2Z)-2-{[(4-carbamoyl-1,2,5-oxadiazol-3-yl)amino]methylen}-3-oxobutanoat [German] [ACD/IUPAC Name]
(2Z)-ethyl 2-(((4-carbamoyl-1,2,5-oxadiazol-3(2H)-ylidene)amino)methylene)-3-oxobutanoate
300701-15-9 [RN]
ethyl (2Z)-2-[[(4-carbamoyl-1,2,5-oxadiazol-3-yl)amino]methylidene]-3-oxobutanoate
ethyl (2Z)-2-{[(4-carbamoyl-1,2,5-oxadiazol-3-yl)amino]methylidene}-3-oxobutanoate

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

ZINC04729053 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 451.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.8±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.36
    ACD/KOC (pH 5.5): 43.29
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.36
    ACD/KOC (pH 7.4): 43.29
    Polar Surface Area: 137 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 189.9±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-008  (Modified Grain method)
    Subcooled liquid VP: 8.29E-007 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):  1302
       log Kow used: -0.18 (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:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.798E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -17.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7773
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7645  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4010
   Biowin6 (MITI Non-Linear Model):   0.1441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4363
 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):  0.000111 Pa (8.29E-007 mm Hg)
  Log Koa (Koawin est  ): 17.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  4.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.495 
       Mackay model           :  0.685 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1878 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.306 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): 0.59 (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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.9E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+016  hours   (4.489E+014 days)
    Half-Life from Model Lake : 1.175E+017  hours   (4.897E+015 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       2.89e-012       8.98         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

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