ChemSpider 2D Image | 4-Butoxy-N-{2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl}benzamide | C22H23FN2O2S

4-Butoxy-N-{2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl}benzamide

  • Molecular FormulaC22H23FN2O2S
  • Average mass398.494 Da
  • Monoisotopic mass398.146423 Da
  • ChemSpider ID5551976

More details:

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

4-Butoxy-N-{2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl}benzamide [ACD/IUPAC Name]
4-Butoxy-N-{2-[2-(3-fluorophényl)-1,3-thiazol-4-yl]éthyl}benzamide [French] [ACD/IUPAC Name]
4-Butoxy-N-{2-[2-(3-fluorphenyl)-1,3-thiazol-4-yl]ethyl}benzamid [German] [ACD/IUPAC Name]
Benzamide, 4-butoxy-N-[2-[2-(3-fluorophenyl)-4-thiazolyl]ethyl]- [ACD/Index Name]
4-butoxy-N-(2-(2-(3-fluorophenyl)thiazol-4-yl)ethyl)benzamide
895781-93-8 [RN]

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

ZINC04375432 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.579
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2938.95
ACD/KOC (pH 5.5): 10570.81
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2939.38
ACD/KOC (pH 7.4): 10572.37
Polar Surface Area: 79 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 332.7±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-012  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  0.02744
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.338E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -12.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2530
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0228  (months      )
   Biowin4 (Primary Survey Model) :   3.7694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0822
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8278
 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):  7.13E-008 Pa (5.35E-010 mm Hg)
  Log Koa (Koawin est  ): 18.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.1 
       Octanol/air (Koa) model:  1.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7396 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.580 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    :  8.226E+005
      Log Koc:  5.915 

 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 = 3.860 (BCF = 7237)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+011  hours   (1.059E+010 days)
    Half-Life from Model Lake : 2.772E+012  hours   (1.155E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       3.35e-005       5.16         1000       
   Water     2.6             1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  45.7            1.3e+004     0          
     Persistence Time: 5.09e+003 hr

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