ChemSpider 2D Image | 4-[(1,3-Benzodioxol-5-ylcarbamothioyl)amino]-N-methylbenzenesulfonamide | C15H15N3O4S2

4-[(1,3-Benzodioxol-5-ylcarbamothioyl)amino]-N-methylbenzenesulfonamide

  • Molecular FormulaC15H15N3O4S2
  • Average mass365.427 Da
  • Monoisotopic mass365.050385 Da
  • ChemSpider ID1087328

More details:

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

4-[(1,3-Benzodioxol-5-ylcarbamothioyl)amino]-N-methylbenzenesulfonamide [ACD/IUPAC Name]
4-[(1,3-Benzodioxol-5-ylcarbamothioyl)amino]-N-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-[(1,3-Benzodioxol-5-ylcarbamothioyl)amino]-N-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[(1,3-benzodioxol-5-ylamino)thioxomethyl]amino]-N-methyl- [ACD/Index Name]
[(4-{[(2H-benzo[3,4-d]1,3-dioxolan-5-ylamino)thioxomethyl]amino}phenyl)sulfonyl]methylamine
4-(3-Benzo[1,3]dioxol-5-yl-thioureido)-N-methyl-benzenesulfonamide
4-{[(1,3-benzodioxol-5-ylamino)carbonothioyl]amino}-N-methylbenzenesulfonamide
MFCD04280855

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

ZINC01119682 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 520.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.6±32.9 °C
Index of Refraction: 1.711
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.30
ACD/KOC (pH 5.5): 245.31
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.29
ACD/KOC (pH 7.4): 245.13
Polar Surface Area: 129 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 79.2±3.0 dyne/cm
Molar Volume: 239.5±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-011  (Modified Grain method)
    Subcooled liquid VP: 7.41E-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):  1839
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.469E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -10.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0890
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1739
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0482
 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):  9.88E-007 Pa (7.41E-009 mm Hg)
  Log Koa (Koawin est  ): 10.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  0.0128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.506 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.2505 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.351 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+009  hours   (7.055E+007 days)
    Half-Life from Model Lake : 1.847E+010  hours   (7.696E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00158         0.754        1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 969 hr

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