ChemSpider 2D Image | 2-Chloro-N'-[(1E)-2-ethylcyclopentylidene]benzohydrazide | C14H17ClN2O

2-Chloro-N'-[(1E)-2-ethylcyclopentylidene]benzohydrazide

  • Molecular FormulaC14H17ClN2O
  • Average mass264.751 Da
  • Monoisotopic mass264.102936 Da
  • ChemSpider ID7936215

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Chlor-N'-[(1E)-2-ethylcyclopentyliden]benzohydrazid [German] [ACD/IUPAC Name]
2-Chloro-N'-[(1E)-2-ethylcyclopentylidene]benzohydrazide [ACD/IUPAC Name]
2-Chloro-N'-[(1E)-2-éthylcyclopentylidène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-, 2-[(1E)-2-ethylcyclopentylidene]hydrazide [ACD/Index Name]
(2-chlorophenyl)-N-[(2-ethylcyclopentylidene)azamethyl]carboxamide
2-Chloro-benzoic acid (2-ethyl-cyclopentylidene)-hydrazide
2-chloro-N-[(E)-(2-ethylcyclopentylidene)amino]benzamide
2-CHLORO-N`-[(1E)-2-ETHYLCYCLOPENTYLIDENE]BENZOHYDRAZIDE
468759-53-7 [RN]
benzoic acid, 2-chloro-, (2-ethylcyclopentylidene)hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40950328 [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: 1.594
    Molar Refractivity: 73.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 163.66
    ACD/KOC (pH 5.5): 1337.44
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 163.74
    ACD/KOC (pH 7.4): 1338.14
    Polar Surface Area: 41 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 42.5±7.0 dyne/cm
    Molar Volume: 216.1±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-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):  3.348
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.790E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4391
   Biowin2 (Non-Linear Model)     :   0.0592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0850
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3221
 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):  0.000531 Pa (3.98E-006 mm Hg)
  Log Koa (Koawin est  ): 10.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00565 
       Octanol/air (Koa) model:  0.0146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0900 E-12 cm3/molecule-sec
      Half-Life =     0.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.805 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    :  1.148E+004
      Log Koc:  4.060 

 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 = 2.696 (BCF = 496.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.988E+004  hours   (3745 days)
    Half-Life from Model Lake : 9.806E+005  hours   (4.086E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.077           19.6         1000       
   Water     10.9            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  6.65            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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