ChemSpider 2D Image | (2R)-3-[(4-Acetamidophenyl)sulfanyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide | C20H18F3N3O3S

(2R)-3-[(4-Acetamidophenyl)sulfanyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

  • Molecular FormulaC20H18F3N3O3S
  • Average mass437.435 Da
  • Monoisotopic mass437.102081 Da
  • ChemSpider ID9049091

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-3-[(4-Acetamidophenyl)sulfanyl]-N-[4-cyan-3-(trifluormethyl)phenyl]-2-hydroxy-2-methylpropanamid [German] [ACD/IUPAC Name]
(2R)-3-[(4-Acetamidophenyl)sulfanyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide [ACD/IUPAC Name]
(2R)-3-[(4-Acétamidophényl)sulfanyl]-N-[4-cyano-3-(trifluorométhyl)phényl]-2-hydroxy-2-méthylpropanamide [French] [ACD/IUPAC Name]
(2R)-3-{[4-(acetylamino)phenyl]sulfanyl}-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
Propanamide, 3-[[4-(acetylamino)phenyl]thio]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-, (2R)- [ACD/Index Name]
(R)-3-(4-Acetylamino-phenylsulfanyl)-N-(4-cyano-3-trifluoromethyl-phenyl)-2-hydroxy-2-methyl-propionamide
216665-38-2 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 689.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 370.5±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 445.08
ACD/KOC (pH 5.5): 2737.49
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 445.07
ACD/KOC (pH 7.4): 2737.45
Polar Surface Area: 128 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 309.2±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-017  (Modified Grain method)
    Subcooled liquid VP: 8.6E-015 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):  1.68
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.831E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -13.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5622
   Biowin2 (Non-Linear Model)     :   0.3614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3166  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0368
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4351
 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):  1.15E-012 Pa (8.6E-015 mm Hg)
  Log Koa (Koawin est  ): 16.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+006 
       Octanol/air (Koa) model:  1.85E+004 
   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 =  37.1422 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.456 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    :  2417
      Log Koc:  3.383 

 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 = 1.790 (BCF = 61.73)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.222E+012  hours   (9.26E+010 days)
    Half-Life from Model Lake : 2.424E+013  hours   (1.01E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.042           6.91         1000       
   Water     7.23            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  0.373           3.89e+004    0          
     Persistence Time: 4.89e+003 hr

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