ChemSpider 2D Image | N'-{[(4-Chlorophenyl)sulfanyl]acetyl}isonicotinohydrazide | C14H12ClN3O2S

N'-{[(4-Chlorophenyl)sulfanyl]acetyl}isonicotinohydrazide

  • Molecular FormulaC14H12ClN3O2S
  • Average mass321.782 Da
  • Monoisotopic mass321.033875 Da
  • ChemSpider ID833086

More details:

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

4-Pyridinecarboxylic acid, 2-[2-[(4-chlorophenyl)thio]acetyl]hydrazide [ACD/Index Name]
N'-{[(4-Chlorophenyl)sulfanyl]acetyl}isonicotinohydrazide [ACD/IUPAC Name]
N'-{[(4-Chlorphenyl)sulfanyl]acetyl}isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-{2-[(4-Chlorophényl)sulfanyl]acétyl}isonicotinohydrazide [French] [ACD/IUPAC Name]
N`-{2-[(4-CHLOROPHENYL)SULFANYL]ACETYL}PYRIDINE-4-CARBOHYDRAZIDE
N'-{2-[(4-chlorophenyl)thio]acetyl}isonicotinohydrazide

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

ZINC00569247 [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: 585.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.1±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 83.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.88
ACD/KOC (pH 5.5): 251.50
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.54
ACD/KOC (pH 7.4): 246.17
Polar Surface Area: 96 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 226.8±5.0 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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  447.2
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4486e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.980E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -14.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2574
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0673  (months      )
   Biowin4 (Primary Survey Model) :   3.1994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5303
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3374
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 15.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  2.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4715 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.019E+004
      Log Koc:  4.008 

 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 = 0.482 (BCF = 3.031)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+013  hours   (4.452E+011 days)
    Half-Life from Model Lake : 1.166E+014  hours   (4.856E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.18e-006       12.5         1000       
   Water     34              1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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