ChemSpider 2D Image | 6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde semicarbazone | C15H25N3O

6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde semicarbazone

  • Molecular FormulaC15H25N3O
  • Average mass263.379 Da
  • Monoisotopic mass263.199768 Da
  • ChemSpider ID17515681

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{[6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methylen}hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-{[6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methylene}hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-{[6-Méthyl-4-(4-méthyl-3-pentén-1-yl)-3-cyclohexén-1-yl]méthylène}hydrazinecarboxamide [French] [ACD/IUPAC Name]
(2E)-2-{[6-Methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methylene}hydrazinecarboxamide
6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde semicarbazone
Hydrazinecarboxamide, 2-[[6-methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methylene]-, (2E)- [ACD/Index Name]
(2E)-2-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methylidene}hydrazinecarboxamide
(E)-{[6-METHYL-4-(4-METHYLPENT-3-EN-1-YL)CYCLOHEX-3-EN-1-YL]METHYLIDENE}AMINOUREA
[(E)-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]urea
[(E)-{[6-METHYL-4-(4-METHYLPENT-3-EN-1-YL)CYCLOHEX-3-EN-1-YL]METHYLIDENE}AMINO]UREA
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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: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 765.48
    ACD/KOC (pH 5.5): 4035.55
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 765.52
    ACD/KOC (pH 7.4): 4035.75
    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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.8165
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.641 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]:  2.937E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -6.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.261
      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)    :   0.0547
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1753
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 11.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.0448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.782 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.7659 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 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): 0.109 (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 = 3.256 (BCF = 1802)
       log Kow used: 5.14 (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:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.00762         0.259        1000       
   Water     10.3            900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  31.8            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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