ChemSpider 2D Image | 2-Chloro-N'-[(1E)-5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene]benzohydrazide | C17H19ClN2O

2-Chloro-N'-[(1E)-5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene]benzohydrazide

  • Molecular FormulaC17H19ClN2O
  • Average mass302.799 Da
  • Monoisotopic mass302.118591 Da
  • ChemSpider ID4786857

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Chlor-N'-[(1E)-5-isopropenyl-2-methyl-2-cyclohexen-1-yliden]benzohydrazid [German] [ACD/IUPAC Name]
2-Chloro-N'-[(1E)-5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene]benzohydrazide [ACD/IUPAC Name]
2-Chloro-N'-[(1E)-5-isopropényl-2-méthyl-2-cyclohexén-1-ylidène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-, 2-[(1E)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ylidene]hydrazide [ACD/Index Name]
(2-chlorophenyl)-N-{[2-methyl-5-(1-methylvinyl)cyclohex-2-enylidene]azamethyl}carboxamide
2-Chloro-benzoic acid (5-isopropenyl-2-methyl-cyclohex-2-enylidene)-hydrazide
2-chloro-N'-(5-isopropenyl-2-methylcyclohex-2-en-1-ylidene)benzohydrazide
2-chloro-N'-[(1E)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ylidene]benzohydrazide
2-chloro-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
2-CHLORO-N`-[(1E)-2-METHYL-5-(PROP-1-EN-2-YL)CYCLOHEX-2-EN-1-YLIDENE]BENZOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40387126 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.575
    Molar Refractivity: 86.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 1007.89
    ACD/KOC (pH 5.5): 4914.03
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 1007.87
    ACD/KOC (pH 7.4): 4913.96
    Polar Surface Area: 41 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 38.1±7.0 dyne/cm
    Molar Volume: 262.7±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-008  (Modified Grain method)
    Subcooled liquid VP: 6.36E-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):  0.1787
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.567E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -6.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4210
   Biowin2 (Non-Linear Model)     :   0.0353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2455  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0784
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5282
 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):  8.48E-005 Pa (6.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  0.116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.8193 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.41E+004
      Log Koc:  4.733 

 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 = 3.646 (BCF = 4431)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.508E+004  hours   (1878 days)
    Half-Life from Model Lake :  4.92E+005  hours   (2.05E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.0227          1.11         1000       
   Water     6.02            900          1000       
   Soil      44.1            1.8e+003     1000       
   Sediment  49.8            8.1e+003     0          
     Persistence Time: 2.11e+003 hr

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