ChemSpider 2D Image | N-(3-Acetamidophenyl)-2-{[4-(methylsulfonyl)-2-nitrophenyl]sulfanyl}acetamide | C17H17N3O6S2

N-(3-Acetamidophenyl)-2-{[4-(methylsulfonyl)-2-nitrophenyl]sulfanyl}acetamide

  • Molecular FormulaC17H17N3O6S2
  • Average mass423.463 Da
  • Monoisotopic mass423.055878 Da
  • ChemSpider ID1598208

More details:

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

Acetamide, N-[3-(acetylamino)phenyl]-2-[[4-(methylsulfonyl)-2-nitrophenyl]thio]- [ACD/Index Name]
N-(3-Acetamidophenyl)-2-{[4-(methylsulfonyl)-2-nitrophenyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(3-Acetamidophenyl)-2-{[4-(methylsulfonyl)-2-nitrophenyl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(3-Acétamidophényl)-2-{[4-(méthylsulfonyl)-2-nitrophényl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-[3-(acetylamino)phenyl]-2-[4-(methylsulfonyl)-2-nitrophenylthio]acetamide
N-[3-(acetylamino)phenyl]-2-{[4-(methylsulfonyl)-2-nitrophenyl]thio}acetamide

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

ZINC02685280 [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: 750.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 407.7±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 105.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.96
ACD/KOC (pH 5.5): 193.20
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.96
ACD/KOC (pH 7.4): 193.20
Polar Surface Area: 172 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 284.8±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-016  (Modified Grain method)
    Subcooled liquid VP: 2.69E-013 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):  443.3
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -18.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6612
   Biowin2 (Non-Linear Model)     :   0.4674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9854  (months      )
   Biowin4 (Primary Survey Model) :   3.5393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3742
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3149
 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):  3.59E-011 Pa (2.69E-013 mm Hg)
  Log Koa (Koawin est  ): 18.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+004 
       Octanol/air (Koa) model:  6.31E+005 
   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 =  86.0305 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 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    :  3473
      Log Koc:  3.541 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.527E+016  hours   (2.303E+015 days)
    Half-Life from Model Lake : 6.029E+017  hours   (2.512E+016 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       1.89e-006       2.98         1000       
   Water     47.9            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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