ChemSpider 2D Image | (2R)-2-[4-(Cyclopropylsulfonyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(tetrahydro-2H-pyran-4-yl)propanamide | C20H23FN2O4S2

(2R)-2-[4-(Cyclopropylsulfonyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(tetrahydro-2H-pyran-4-yl)propanamide

  • Molecular FormulaC20H23FN2O4S2
  • Average mass438.536 Da
  • Monoisotopic mass438.108337 Da
  • ChemSpider ID9918566
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-[4-(Cyclopropylsulfonyl)phenyl]-N-(5-fluor-1,3-thiazol-2-yl)-3-(tetrahydro-2H-pyran-4-yl)propanamid [German] [ACD/IUPAC Name]
(2R)-2-[4-(Cyclopropylsulfonyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(tetrahydro-2H-pyran-4-yl)propanamide [ACD/IUPAC Name]
(2R)-2-[4-(Cyclopropylsulfonyl)phényl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(tétrahydro-2H-pyran-4-yl)propanamide [French] [ACD/IUPAC Name]
2H-Pyran-4-propanamide, α-[4-(cyclopropylsulfonyl)phenyl]-N-(5-fluoro-2-thiazolyl)tetrahydro-, (αR)- [ACD/Index Name]
(2R)-2-(4-Cyclopropanesulfonylphenyl)-N-(5-fluorothiazol-2-yl)-3-(tetrahydropyran-4-yl)propionamide
(2r)-2-(4-cyclopropanesulphonylphenyl)-N-(5-fluorothiazol-2-yl)-3-(tetrahydropyran-4-yl)propionamide
745051-61-0 [RN]
CHEMBL499520
MFCD31544472
psn-gk1

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 108.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.61
ACD/KOC (pH 5.5): 535.16
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 32.08
ACD/KOC (pH 7.4): 376.44
Polar Surface Area: 122 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 312.0±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-013  (Modified Grain method)
    Subcooled liquid VP: 7.33E-011 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):  1.621
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.155E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -17.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3538
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6854  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2230
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1627
 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):  9.77E-009 Pa (7.33E-011 mm Hg)
  Log Koa (Koawin est  ): 20.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  307 
       Octanol/air (Koa) model:  1.07E+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 =  34.3582 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.736 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    :  1.526E+004
      Log Koc:  4.184 

 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 = 2.037 (BCF = 108.9)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.161E+015  hours   (2.567E+014 days)
    Half-Life from Model Lake : 6.721E+016  hours   (2.801E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       7.65e-009       7.47         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr




                    

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