ChemSpider 2D Image | 2-(Benzylsulfonyl)-N-(3,5-difluorophenyl)acetamide | C15H13F2NO3S

2-(Benzylsulfonyl)-N-(3,5-difluorophenyl)acetamide

  • Molecular FormulaC15H13F2NO3S
  • Average mass325.330 Da
  • Monoisotopic mass325.058411 Da
  • ChemSpider ID2262597

More details:

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

2-(Benzylsulfonyl)-N-(3,5-difluorophenyl)acetamide [ACD/IUPAC Name]
2-(Benzylsulfonyl)-N-(3,5-difluorophényl)acétamide [French] [ACD/IUPAC Name]
2-(Benzylsulfonyl)-N-(3,5-difluorphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, N-(3,5-difluorophenyl)-2-[(phenylmethyl)sulfonyl]- [ACD/Index Name]
2-benzylsulfonyl-N-(3,5-difluorophenyl)acetamide
827621-94-3 [RN]
MFCD06634954
N-(3,5-difluorophenyl)-2-[benzylsulfonyl]acetamide
N-(3,5-Difluoro-phenyl)-2-phenylmethanesulfonyl-acetamide

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

ZINC04740679 [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: 561.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.6±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 78.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.22
    ACD/KOC (pH 5.5): 532.71
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.20
    ACD/KOC (pH 7.4): 532.46
    Polar Surface Area: 72 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 229.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.52E-008 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):  0.7632
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.123E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -11.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6891
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6341  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0349
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2584
 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):  1.27E-005 Pa (9.52E-008 mm Hg)
  Log Koa (Koawin est  ): 15.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0765 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3449
      Log Koc:  3.538 

 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 = 2.011 (BCF = 102.5)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+010  hours   (7.652E+008 days)
    Half-Life from Model Lake : 2.004E+011  hours   (8.348E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       1.38e-006       6.92         1000       
   Water     4.76            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.548           3.89e+004    0          
     Persistence Time: 7.61e+003 hr

    Click to predict properties on the Chemicalize site


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