ChemSpider 2D Image | N-[(2S)-1-(4,5-Dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxo-2-butanyl]-4-fluorobenzamide | C15H18FN3O2S

N-[(2S)-1-(4,5-Dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxo-2-butanyl]-4-fluorobenzamide

  • Molecular FormulaC15H18FN3O2S
  • Average mass323.386 Da
  • Monoisotopic mass323.110382 Da
  • ChemSpider ID1585992

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzamide, N-[(1S)-1-[[(4,5-dihydro-2-thiazolyl)amino]carbonyl]-2-methylpropyl]-4-fluoro- [ACD/Index Name]
N-[(2S)-1-(4,5-Dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxo-2-butanyl]-4-fluorbenzamid [German] [ACD/IUPAC Name]
N-[(2S)-1-(4,5-Dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxo-2-butanyl]-4-fluorobenzamide [ACD/IUPAC Name]
N-[(2S)-1-(4,5-Dihydro-1,3-thiazol-2-ylamino)-3-méthyl-1-oxo-2-butanyl]-4-fluorobenzamide [French] [ACD/IUPAC Name]

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

ZINC02652447 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 84.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.55
ACD/KOC (pH 5.5): 113.69
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.43
ACD/KOC (pH 7.4): 131.77
Polar Surface Area: 96 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 241.4±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-011  (Modified Grain method)
    Subcooled liquid VP: 6.08E-009 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):  64.48
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2090.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.917E-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:  -11.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2039
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9692  (months      )
   Biowin4 (Primary Survey Model) :   3.8055  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0075
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4123
 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):  8.11E-007 Pa (6.08E-009 mm Hg)
  Log Koa (Koawin est  ): 14.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7 
       Octanol/air (Koa) model:  44.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6348 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8521
      Log Koc:  3.930 

 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 = 1.231 (BCF = 17.03)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.426E+010  hours   (1.011E+009 days)
    Half-Life from Model Lake : 2.647E+011  hours   (1.103E+010 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       5.41e-005       7.01         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

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