ChemSpider 2D Image | (2E)-2-{1-[4-(4-Methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethylidene}hydrazinecarboxamide | C15H25N3O

(2E)-2-{1-[4-(4-Methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethylidene}hydrazinecarboxamide

  • Molecular FormulaC15H25N3O
  • Average mass263.379 Da
  • Monoisotopic mass263.199768 Da
  • ChemSpider ID7859728

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{1-[4-(4-Methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethyliden}hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-{1-[4-(4-Methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethylidene}hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-{1-[4-(4-Méthyl-3-pentén-1-yl)-3-cyclohexén-1-yl]éthylidène}hydrazinecarboxamide [French] [ACD/IUPAC Name]
(2E)-2-{1-[4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]ethylidene}hydrazinecarboxamide
Hydrazinecarboxamide, 2-[1-[4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethylidene]-, (2E)- [ACD/Index Name]
(E)-{1-[4-(4-METHYLPENT-3-EN-1-YL)CYCLOHEX-3-EN-1-YL]ETHYLIDENE}AMINOUREA
[(E)-{1-[4-(4-METHYLPENT-3-EN-1-YL)CYCLOHEX-3-EN-1-YL]ETHYLIDENE}AMINO]UREA
[(E)-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethylideneamino]urea
1-[4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]-1-ethanone semicarbazone
1-[4-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl]ethanone semicarbazone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.541
    Molar Refractivity: 77.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.07
    ACD/KOC (pH 5.5): 1532.99
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 198.27
    ACD/KOC (pH 7.4): 1534.53
    Polar Surface Area: 67 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 37.1±7.0 dyne/cm
    Molar Volume: 246.5±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-005 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):  0.1903
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -6.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6222
   Biowin2 (Non-Linear Model)     :   0.3249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1126
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1817
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 12.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.8577 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.015E+004
      Log Koc:  4.479 

 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 = 3.826 (BCF = 6697)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.136E+004  hours   (2140 days)
    Half-Life from Model Lake : 5.605E+005  hours   (2.335E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00505         0.26         1000       
   Water     4.63            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  57.1            8.1e+003     0          
     Persistence Time: 2.36e+003 hr

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