ChemSpider 2D Image | N'-[(4-Methylphenyl)sulfonyl]nicotinohydrazide | C13H13N3O3S

N'-[(4-Methylphenyl)sulfonyl]nicotinohydrazide

  • Molecular FormulaC13H13N3O3S
  • Average mass291.326 Da
  • Monoisotopic mass291.067749 Da
  • ChemSpider ID21266

More details:

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

3-Pyridinecarboxylic acid, 2-[(4-methylphenyl)sulfonyl]hydrazide [ACD/Index Name]
6281-93-2 [RN]
N'-(4-methylphenyl)sulfonylpyridine-3-carbohydrazide
N'-[(4-Methylphenyl)sulfonyl]nicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(4-Methylphenyl)sulfonyl]nicotinohydrazide [ACD/IUPAC Name]
N'-[(4-Méthylphényl)sulfonyl]nicotinohydrazide [French] [ACD/IUPAC Name]
N'1-(3-pyridylcarbonyl)-4-methylbenzene-1-sulfonohydrazide
3-Pyridinecarboxylic acid, 2-((4-methylphenyl)sulfonyl)hydrazide (9CI)
N'-(p-tolylsulfonyl)pyridine-3-carbohydrazide
N(sub 1)-Nicotinoyl-N(sub 2)-p-tolyl-sulfonhydrazine [French]
More...

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

BRN 0425296 [DBID]
CBDivE_009059 [DBID]
NSC 50553 [DBID]
NSC 5933 [DBID]
NSC50553 [DBID]
NSC5933 [DBID]
ZINC00138385 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 74.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.11
ACD/KOC (pH 5.5): 78.14
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 43.13
Polar Surface Area: 97 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 217.8±3.0 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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2.84E-008 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):  1281
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9388e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.648E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -13.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5090
   Biowin2 (Non-Linear Model)     :   0.1007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4538
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3419
 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):  3.79E-006 Pa (2.84E-008 mm Hg)
  Log Koa (Koawin est  ): 14.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  59.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0616 E-12 cm3/molecule-sec
      Half-Life =     1.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3701
      Log Koc:  3.568 

 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 = 0.230 (BCF = 1.7)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.131E+011  hours   (2.555E+010 days)
    Half-Life from Model Lake : 6.688E+012  hours   (2.787E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       9.05e-007       36.4         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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