ChemSpider 2D Image | Ethyl 3-[(3Z)-3-(carbamoylhydrazono)butyl]-5-methyl-2-oxotetrahydro-3-furancarboxylate | C13H21N3O5

Ethyl 3-[(3Z)-3-(carbamoylhydrazono)butyl]-5-methyl-2-oxotetrahydro-3-furancarboxylate

  • Molecular FormulaC13H21N3O5
  • Average mass299.323 Da
  • Monoisotopic mass299.148132 Da
  • ChemSpider ID20113034

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(3Z)-3-(Carbamoylhydrazono)butyl]-5-méthyl-2-oxotétrahydro-3-furanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Furancarboxylic acid, 3-[(3Z)-3-[2-(aminocarbonyl)hydrazinylidene]butyl]tetrahydro-5-methyl-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-[(3Z)-3-(carbamoylhydrazono)butyl]-5-methyl-2-oxotetrahydro-3-furancarboxylate [ACD/IUPAC Name]
ethyl 3-{(3Z)-3-[(aminocarbonyl)hydrazono]butyl}-5-methyl-2-oxotetrahydrofuran-3-carboxylate
Ethyl-3-[(3Z)-3-(carbamoylhydrazono)butyl]-5-methyl-2-oxotetrahydro-3-furancarboxylat [German] [ACD/IUPAC Name]
ETHYL 3-[(3Z)-3-[(CARBAMOYLAMINO)IMINO]BUTYL]-5-METHYL-2-OXOOXOLANE-3-CARBOXYLATE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.558
Molar Refractivity: 73.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.85
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.89
Polar Surface Area: 120 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 227.2±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-009  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  1263
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2055.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.395E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -12.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7695
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7584
   Biowin6 (MITI Non-Linear Model):   0.6524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6042
 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):  4.55E-005 Pa (3.41E-007 mm Hg)
  Log Koa (Koawin est  ): 13.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.066 
       Octanol/air (Koa) model:  4.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1702 E-12 cm3/molecule-sec
      Half-Life =     1.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200.2
      Log Koc:  2.301 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.194 (BCF = 1.564)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.723E+010  hours   (2.385E+009 days)
    Half-Life from Model Lake : 6.243E+011  hours   (2.601E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.34e-007       25.2         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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