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ChemSpider 2D Image | N-(4-Chlorophenyl)-3-[(4-methylphenyl)sulfonyl]propanamide | C16H16ClNO3S

N-(4-Chlorophenyl)-3-[(4-methylphenyl)sulfonyl]propanamide

  • Molecular FormulaC16H16ClNO3S
  • Average mass337.821 Da
  • Monoisotopic mass337.053955 Da
  • ChemSpider ID663787

More details:

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

N-(4-Chlorophenyl)-3-[(4-methylphenyl)sulfonyl]propanamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-3-[(4-méthylphényl)sulfonyl]propanamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-3-[(4-methylphenyl)sulfonyl]propanamid [German] [ACD/IUPAC Name]
Propanamide, N-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
442530-82-7 [RN]
AC1LFSAX
AGN-PC-0JW06T
CBKinase1_004549
CBKinase1_016949
MolPort-001-587-542
More...

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

ZINC00224794 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 590.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 310.9±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 87.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 75.54
    ACD/KOC (pH 5.5): 769.16
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.54
    ACD/KOC (pH 7.4): 769.16
    Polar Surface Area: 72 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 253.4±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  52.4
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.568E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6691
   Biowin2 (Non-Linear Model)     :   0.3692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1170  (months      )
   Biowin4 (Primary Survey Model) :   3.3319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0460
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2173
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 13.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  17.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1234 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3564
      Log Koc:  3.552 

 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 = 1.235 (BCF = 17.18)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.523E+009  hours   (3.968E+008 days)
    Half-Life from Model Lake : 1.039E+011  hours   (4.329E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       7e-005          7.52         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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