ChemSpider 2D Image | (2E)-2-[1-(4-Butyl-5-oxotetrahydro-2-furanyl)ethylidene]hydrazinecarboxamide | C11H19N3O3

(2E)-2-[1-(4-Butyl-5-oxotetrahydro-2-furanyl)ethylidene]hydrazinecarboxamide

  • Molecular FormulaC11H19N3O3
  • Average mass241.287 Da
  • Monoisotopic mass241.142639 Da
  • ChemSpider ID7908575

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[1-(4-Butyl-5-oxotetrahydro-2-furanyl)ethyliden]hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-[1-(4-Butyl-5-oxotetrahydro-2-furanyl)ethylidene]hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-[1-(4-Butyl-5-oxotétrahydro-2-furanyl)éthylidène]hydrazinecarboxamide [French] [ACD/IUPAC Name]
(2E)-2-[1-(4-butyl-5-oxotetrahydrofuran-2-yl)ethylidene]hydrazinecarboxamide
Hydrazinecarboxamide, 2-[1-(4-butyltetrahydro-5-oxo-2-furanyl)ethylidene]-, (2E)- [ACD/Index Name]
(1E)-1-(4-butyl-5-oxotetrahydrofuran-2-yl)ethan-1-one semicarbazone
(E)-[1-(4-BUTYL-5-OXOOXOLAN-2-YL)ETHYLIDENE]AMINOUREA
[(E)-[1-(4-BUTYL-5-OXOOXOLAN-2-YL)ETHYLIDENE]AMINO]UREA
[(E)-1-(4-butyl-5-oxooxolan-2-yl)ethylideneamino]urea
[1-(4-BUTYL-5-OXOOXOLAN-2-YL)ETHYLIDENEAMINO]UREA

    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: 1.572
    Molar Refractivity: 61.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.07
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.12
    ACD/LogD (pH 7.4): 0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.10
    Polar Surface Area: 94 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 186.7±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-007  (Modified Grain method)
    Subcooled liquid VP: 3.98E-006 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):  1014
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1031.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.763E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -9.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9153
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1045  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9976  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5317
   Biowin6 (MITI Non-Linear Model):   0.3342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5679
 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):  0.000531 Pa (3.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00565 
       Octanol/air (Koa) model:  0.0368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8016 E-12 cm3/molecule-sec
      Half-Life =     0.990 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  465.4
      Log Koc:  2.668 

 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 = 0.577 (BCF = 3.774)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+008  hours   (5.086E+006 days)
    Half-Life from Model Lake : 1.332E+009  hours   (5.549E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000189        23.8         1000       
   Water     27              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 670 hr

    Click to predict properties on the Chemicalize site


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