ChemSpider 2D Image | 3-[(4-Bromophenyl)sulfonyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide | C18H14BrF3N2O4S

3-[(4-Bromophenyl)sulfonyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

  • Molecular FormulaC18H14BrF3N2O4S
  • Average mass491.279 Da
  • Monoisotopic mass489.980957 Da
  • ChemSpider ID17267922

More details:

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

3-[(4-Bromophenyl)sulfonyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide [ACD/IUPAC Name]
3-[(4-Bromophényl)sulfonyl]-N-[4-cyano-3-(trifluorométhyl)phényl]-2-hydroxy-2-méthylpropanamide [French] [ACD/IUPAC Name]
3-[(4-Bromphenyl)sulfonyl]-N-[4-cyan-3-(trifluormethyl)phenyl]-2-hydroxy-2-methylpropanamid [German] [ACD/IUPAC Name]
Propanamide, 3-[(4-bromophenyl)sulfonyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl- [ACD/Index Name]
3-(4-bromo-benzenesulfonyl)-N-(4-cyano-3-trifluoromethylphenyl)--2-hydroxy-2-methyl-propionamide
3-[(4-Bromobenzene)sulfonyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
929029-30-1 [RN]
CHEMBL373461
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373461/
MFCD31726497

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

Density: 1.7±0.1 g/cm3
Boiling Point: 683.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 367.3±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.93
ACD/KOC (pH 5.5): 2238.20
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.90
ACD/KOC (pH 7.4): 2237.95
Polar Surface Area: 116 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 291.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-016  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  1.245
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -13.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2161
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1158  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6978  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1573
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7876
 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):  2.09E-011 Pa (1.57E-013 mm Hg)
  Log Koa (Koawin est  ): 16.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+005 
       Octanol/air (Koa) model:  6.11E+003 
   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 =  29.6769 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.325 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    :  706.5
      Log Koc:  2.849 

 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 = 1.600 (BCF = 39.79)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+012  hours   (5.627E+010 days)
    Half-Life from Model Lake : 1.473E+013  hours   (6.138E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.0155          8.65         1000       
   Water     7.38            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  0.203           3.89e+004    0          
     Persistence Time: 5.75e+003 hr

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