ChemSpider 2D Image | 1-[(4-Chlorophenyl)sulfonyl]-N'-[(E)-(2,4-dichlorophenyl)methylene]-4-piperidinecarbohydrazide | C19H18Cl3N3O3S

1-[(4-Chlorophenyl)sulfonyl]-N'-[(E)-(2,4-dichlorophenyl)methylene]-4-piperidinecarbohydrazide

  • Molecular FormulaC19H18Cl3N3O3S
  • Average mass474.789 Da
  • Monoisotopic mass473.013458 Da
  • ChemSpider ID7836059

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(4-Chlorophenyl)sulfonyl]-N'-[(E)-(2,4-dichlorophenyl)methylene]-4-piperidinecarbohydrazide [ACD/IUPAC Name]
1-[(4-Chlorophényl)sulfonyl]-N'-[(E)-(2,4-dichlorophényl)méthylène]-4-pipéridinecarbohydrazide [French] [ACD/IUPAC Name]
1-[(4-Chlorophenyl)sulfonyl]-N'-[(E)-(2,4-dichlorophenyl)methylene]piperidine-4-carbohydrazide
1-[(4-Chlorphenyl)sulfonyl]-N'-[(E)-(2,4-dichlorphenyl)methylen]-4-piperidincarbohydrazid [German] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(4-chlorophenyl)sulfonyl]-, 2-[(1E)-(2,4-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
1-(4-Chloro-benzenesulfonyl)-piperidine-4-carboxylic acid (2,4-dichloro-benzylidene)-hydrazide
1-(4-CHLOROPHENYL)SULFONYL-N-[(2,4-DICHLOROPHENYL)METHYLIDENEAMINO]PIPERIDINE-4-CARBOXAMIDE
1-[(4-chlorophenyl)sulfonyl]-N'-[(E)-(2,4-dichlorophenyl)methylidene]piperidine-4-carbohydrazide
N-[(1E)-2-(2,4-dichlorophenyl)-1-azavinyl]{1-[(4-chlorophenyl)sulfonyl](4-piperidyl)}carboxamide

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

A2011/0084428 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 116.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6313.63
ACD/KOC (pH 5.5): 18273.92
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6313.57
ACD/KOC (pH 7.4): 18273.72
Polar Surface Area: 87 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 318.5±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-014  (Modified Grain method)
    Subcooled liquid VP: 1.97E-011 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):  0.2135
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -11.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0258
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5301  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6667  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5427
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4463
 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):  2.63E-009 Pa (1.97E-011 mm Hg)
  Log Koa (Koawin est  ): 16.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  4.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4245 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.659E+005
      Log Koc:  5.985 

 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 = 2.624 (BCF = 420.7)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.556E+010  hours   (1.898E+009 days)
    Half-Life from Model Lake :  4.97E+011  hours   (2.071E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.00353         6.2          1000       
   Water     3.89            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  3.81            3.89e+004    0          
     Persistence Time: 8e+003 hr

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