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Search term: MF = 'C_{15}H_{16}N_{2}O_{3}S_{2}'
ChemSpider 2D Image | 2-(Phenylsulfanyl)-N-(4-sulfamoylbenzyl)acetamide | C15H16N2O3S2

2-(Phenylsulfanyl)-N-(4-sulfamoylbenzyl)acetamide

  • Molecular FormulaC15H16N2O3S2
  • Average mass336.429 Da
  • Monoisotopic mass336.060242 Da
  • ChemSpider ID698207

More details:

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

2-(Phenylsulfanyl)-N-(4-sulfamoylbenzyl)acetamid [German] [ACD/IUPAC Name]
2-(Phenylsulfanyl)-N-(4-sulfamoylbenzyl)acetamide [ACD/IUPAC Name]
2-(Phénylsulfanyl)-N-(4-sulfamoylbenzyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[[4-(aminosulfonyl)phenyl]methyl]-2-(phenylthio)- [ACD/Index Name]
2-(PHENYLSULFANYL)-N-[(4-SULFAMOYLPHENYL)METHYL]ACETAMIDE
2-Phenylsulfanyl-N-(4-sulfamoyl-benzyl)-acetamide
2-phenylsulfanyl-N-[(4-sulfamoylphenyl)methyl]acetamide
432539-00-9 [RN]
MFCD03405617
N-[4-(aminosulfonyl)benzyl]-2-(phenylthio)acetamide

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

ZINC00303442 [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: 1.666
    Molar Refractivity: 89.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.05
    ACD/KOC (pH 5.5): 126.32
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.04
    ACD/KOC (pH 7.4): 126.02
    Polar Surface Area: 123 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 67.7±5.0 dyne/cm
    Molar Volume: 240.9±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  778.8
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.099E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -13.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9256
   Biowin2 (Non-Linear Model)     :   0.9383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0944
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3538
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 15.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3999 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.519 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    :  2.206E+004
      Log Koc:  4.344 

 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 = 0.186 (BCF = 1.533)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+012  hours   (1.352E+011 days)
    Half-Life from Model Lake : 3.539E+013  hours   (1.475E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.5e-006        9.04         1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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