ChemSpider 2D Image | Ethyl 3-[2-(carbamoylhydrazono)propyl]-2-oxo-5-[(pentyloxy)methyl]tetrahydro-3-furancarboxylate | C17H29N3O6

Ethyl 3-[2-(carbamoylhydrazono)propyl]-2-oxo-5-[(pentyloxy)methyl]tetrahydro-3-furancarboxylate

  • Molecular FormulaC17H29N3O6
  • Average mass371.429 Da
  • Monoisotopic mass371.205627 Da
  • ChemSpider ID2954408

More details:






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

3-[2-(Carbamoylhydrazono)propyl]-2-oxo-5-[(pentyloxy)méthyl]tétrahydro-3-furanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-[2-(carbamoylhydrazono)propyl]-2-oxo-5-[(pentyloxy)methyl]tetrahydro-3-furancarboxylate [ACD/IUPAC Name]
Ethyl-3-[2-(carbamoylhydrazono)propyl]-2-oxo-5-[(pentyloxy)methyl]tetrahydro-3-furancarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.537
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.95
ACD/KOC (pH 5.5): 124.64
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.95
ACD/KOC (pH 7.4): 124.73
Polar Surface Area: 129 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 298.0±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  116.3
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  341.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.059E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -13.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4962
   Biowin2 (Non-Linear Model)     :   0.9299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8757  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7430
   Biowin6 (MITI Non-Linear Model):   0.5396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1332
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 15.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9174 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  243.5
      Log Koc:  2.387 

 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 = 0.739 (BCF = 5.484)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.327E+012  hours   (9.694E+010 days)
    Half-Life from Model Lake : 2.538E+013  hours   (1.058E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       5.47e-007       8.58         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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