ChemSpider 2D Image | 2-[(4-Chlorobenzyl)sulfanyl]-N'-cycloheptylideneacetohydrazide | C16H21ClN2OS

2-[(4-Chlorobenzyl)sulfanyl]-N'-cycloheptylideneacetohydrazide

  • Molecular FormulaC16H21ClN2OS
  • Average mass324.869 Da
  • Monoisotopic mass324.106323 Da
  • ChemSpider ID708339

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

2-[(4-Chlorbenzyl)sulfanyl]-N'-cycloheptylidenacetohydrazid [German] [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-N'-cycloheptylideneacetohydrazide [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-N'-cycloheptylidèneacétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(4-chlorophenyl)methyl]thio]-, 2-cycloheptylidenehydrazide [ACD/Index Name]
(4-Chloro-benzylsulfanyl)-acetic acid cycloheptylidene-hydrazide
2-[(4-chlorophenyl)methylsulfanyl]-N-(cycloheptylideneamino)acetamide
2-{[(4-CHLOROPHENYL)METHYL]SULFANYL}-N`-CYCLOHEPTYLIDENEACETOHYDRAZIDE
332419-89-3 [RN]
AC1LFUZ6
AGN-PC-0JWE44
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36924130 [DBID]
BAS 00477015 [DBID]
MLS000562805 [DBID]
SMR000175185 [DBID]
ZINC00320358 [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: 1.603
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 663.11
    ACD/KOC (pH 5.5): 3640.98
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 663.50
    ACD/KOC (pH 7.4): 3643.11
    Polar Surface Area: 67 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 263.7±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.1049
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.131E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -8.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4105
   Biowin2 (Non-Linear Model)     :   0.0261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2137  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1032
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6493
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0985 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.801E+005
      Log Koc:  5.256 

 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 = 3.738 (BCF = 5468)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.289E+007  hours   (9.538E+005 days)
    Half-Life from Model Lake : 2.497E+008  hours   (1.041E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0022          8.53         1000       
   Water     4.19            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  42.7            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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