ChemSpider 2D Image | N-[(5S)-2-(4-Fluorophenyl)-5-oxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-(3-methylphenyl)acetamide | C20H18FN3O2S

N-[(5S)-2-(4-Fluorophenyl)-5-oxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-(3-methylphenyl)acetamide

  • Molecular FormulaC20H18FN3O2S
  • Average mass383.439 Da
  • Monoisotopic mass383.110382 Da
  • ChemSpider ID10038146

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzeneacetamide, N-[(5S)-2-(4-fluorophenyl)-2,6-dihydro-5-oxido-4H-thieno[3,4-c]pyrazol-3-yl]-3-methyl- [ACD/Index Name]
N-[(5S)-2-(4-Fluorophenyl)-5-oxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-(3-methylphenyl)acetamide [ACD/IUPAC Name]
N-[(5S)-2-(4-Fluorophényl)-5-oxydo-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]-2-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
N-[(5S)-2-(4-Fluorphenyl)-5-oxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]

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

ZINC02724868 [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: 685.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.3±31.5 °C
Index of Refraction: 1.699
Molar Refractivity: 103.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 111.31
ACD/KOC (pH 5.5): 1015.14
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 111.31
ACD/KOC (pH 7.4): 1015.14
Polar Surface Area: 83 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 269.0±7.0 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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-013  (Modified Grain method)
    Subcooled liquid VP: 1.53E-010 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):  107.9
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -19.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0745
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3445
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0035
 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):  2.04E-008 Pa (1.53E-010 mm Hg)
  Log Koa (Koawin est  ): 21.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  147 
       Octanol/air (Koa) model:  9.12E+008 
   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 = 120.5549 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 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    :  1.196E+004
      Log Koc:  4.078 

 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 = 0.702 (BCF = 5.038)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.636E+018  hours   (1.098E+017 days)
    Half-Life from Model Lake : 2.875E+019  hours   (1.198E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       2.3e-011        2.13         1000       
   Water     28.4            4.32e+003    1000       
   Soil      71.5            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.58e+003 hr

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