ChemSpider 2D Image | 3,4,5-Trimethoxy-N'-[(4-methylphenyl)sulfonyl]benzohydrazide | C17H20N2O6S

3,4,5-Trimethoxy-N'-[(4-methylphenyl)sulfonyl]benzohydrazide

  • Molecular FormulaC17H20N2O6S
  • Average mass380.415 Da
  • Monoisotopic mass380.104218 Da
  • ChemSpider ID75375

More details:

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

13513-93-4 [RN]
236-851-1 [EINECS]
3,4,5-Trimethoxybenzoic acid 2-[(4-methylphenyl)sulfonyl]hydrazide
3,4,5-Trimethoxy-N'-[(4-methylphenyl)sulfonyl]benzohydrazid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N'-[(4-methylphenyl)sulfonyl]benzohydrazide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N'-[(4-méthylphényl)sulfonyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 2-[(4-methylphenyl)sulfonyl]hydrazide [ACD/Index Name]
2'-(p-tosyl)(3,4,5-trimethoxybenzo)hydrazide
3,4,5-TRIMETHOXY-N'-(4-METHYLBENZENESULFONYL)BENZOHYDRAZIDE
Benzoic acid,3,4,5-trimethoxy-, 2-[(4-methylphenyl)sulfonyl]hydrazide

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

NSC92966 [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: 1.561
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.55
ACD/KOC (pH 5.5): 187.46
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 6.17
ACD/KOC (pH 7.4): 109.63
Polar Surface Area: 111 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 296.5±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-012  (Modified Grain method)
    Subcooled liquid VP: 6E-010 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):  94.94
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -13.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0168
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1093  (months      )
   Biowin4 (Primary Survey Model) :   3.4617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1149
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1871
 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):  8E-008 Pa (6E-010 mm Hg)
  Log Koa (Koawin est  ): 15.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.5 
       Octanol/air (Koa) model:  1.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6820 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 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    :  6116
      Log Koc:  3.786 

 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 = 0.769 (BCF = 5.876)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.409E+012  hours   (1.837E+011 days)
    Half-Life from Model Lake :  4.81E+013  hours   (2.004E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       4.69e-006       2.68         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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