ChemSpider 2D Image | N-(4-Sulfamoylphenyl)-2-(3,4,5-trimethoxybenzoyl)hydrazinecarbothioamide | C17H20N4O6S2

N-(4-Sulfamoylphenyl)-2-(3,4,5-trimethoxybenzoyl)hydrazinecarbothioamide

  • Molecular FormulaC17H20N4O6S2
  • Average mass440.494 Da
  • Monoisotopic mass440.082428 Da
  • ChemSpider ID2003931

More details:

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

Benzoic acid, 3,4,5-trimethoxy-, 2-[[[4-(aminosulfonyl)phenyl]amino]thioxomethyl]hydrazide [ACD/Index Name]
N-(4-Sulfamoylphenyl)-2-(3,4,5-trimethoxybenzoyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-(4-Sulfamoylphenyl)-2-(3,4,5-trimethoxybenzoyl)hydrazinecarbothioamide [ACD/IUPAC Name]
N-(4-Sulfamoylphényl)-2-(3,4,5-triméthoxybenzoyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
1-(4-sulfamoylphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
664969-42-0 [RN]
AC1MBXR5
AGN-PC-0KJYNL
CHEMBL1422521
HMS2634L21
More...

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

AJ-292/41694536 [DBID]
ZINC03765105 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.635
    Molar Refractivity: 110.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 2.37
    ACD/KOC (pH 5.5): 64.59
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 2.22
    ACD/KOC (pH 7.4): 60.32
    Polar Surface Area: 181 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 308.4±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-015  (Modified Grain method)
    Subcooled liquid VP: 2.38E-012 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):  44.72
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.966E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -18.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1437
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9972  (months      )
   Biowin4 (Primary Survey Model) :   3.6490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2084
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0090
 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):  3.17E-010 Pa (2.38E-012 mm Hg)
  Log Koa (Koawin est  ): 19.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+003 
       Octanol/air (Koa) model:  3.31E+006 
   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 = 166.5778 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 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    :  434.8
      Log Koc:  2.638 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.242E+017  hours   (1.351E+016 days)
    Half-Life from Model Lake : 3.537E+018  hours   (1.474E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.35e-008       1.54         1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement