ChemSpider 2D Image | 2-(2-Cycloheptylidenehydrazino)-N-(3,4-dichlorophenyl)-2-oxoacetamide | C15H17Cl2N3O2

2-(2-Cycloheptylidenehydrazino)-N-(3,4-dichlorophenyl)-2-oxoacetamide

  • Molecular FormulaC15H17Cl2N3O2
  • Average mass342.220 Da
  • Monoisotopic mass341.069794 Da
  • ChemSpider ID3052009

More details:

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

2-(2-Cycloheptylidenehydrazino)-N-(3,4-dichlorophenyl)-2-oxoacetamide [ACD/IUPAC Name]
2-(2-Cycloheptylidènehydrazino)-N-(3,4-dichlorophényl)-2-oxoacétamide [French] [ACD/IUPAC Name]
2-(2-Cycloheptylidenhydrazino)-N-(3,4-dichlorphenyl)-2-oxoacetamid [German] [ACD/IUPAC Name]
Acetic acid, 2-[(3,4-dichlorophenyl)amino]-2-oxo-, 2-cycloheptylidenehydrazide [ACD/Index Name]
2-(2-cycloheptylidenehydrazinyl)-N-(3,4-dichlorophenyl)-2-oxoacetamide
2-(N'-Cycloheptylidene-hydrazino)-N-(3,4-dichloro-phenyl)-2-oxo-acetamide
364752-09-0 [RN]
N'-(cycloheptylideneamino)-N-(3,4-dichlorophenyl)oxamide

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

ZINC04699474 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.627
    Molar Refractivity: 86.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 376.77
    ACD/KOC (pH 5.5): 2429.67
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 373.86
    ACD/KOC (pH 7.4): 2410.89
    Polar Surface Area: 71 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 244.4±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-009 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):  0.4174
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -8.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4299
   Biowin2 (Non-Linear Model)     :   0.0395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9755  (months      )
   Biowin4 (Primary Survey Model) :   3.2287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0240
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5427
 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):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 13.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  16.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7398 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1150
      Log Koc:  3.061 

 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 = 3.103 (BCF = 1269)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.483E+007  hours   (1.451E+006 days)
    Half-Life from Model Lake : 3.799E+008  hours   (1.583E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.0524          11.3         1000       
   Water     7.1             1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  19              1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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