ChemSpider 2D Image | N-[4-(4-Fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(pentyloxy)benzamide | C22H23FN2O2S

N-[4-(4-Fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(pentyloxy)benzamide

  • Molecular FormulaC22H23FN2O2S
  • Average mass398.494 Da
  • Monoisotopic mass398.146423 Da
  • ChemSpider ID3698293

More details:

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

Benzamide, N-[4-(4-fluorophenyl)-5-methyl-2-thiazolyl]-4-(pentyloxy)- [ACD/Index Name]
N-[4-(4-Fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(pentyloxy)benzamide [ACD/IUPAC Name]
N-[4-(4-Fluorophényl)-5-méthyl-1,3-thiazol-2-yl]-4-(pentyloxy)benzamide [French] [ACD/IUPAC Name]
N-[4-(4-Fluorphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(pentyloxy)benzamid [German] [ACD/IUPAC Name]
MFCD03943321
N-[4-(4-fluorophenyl)-5-methyl(1,3-thiazol-2-yl)](4-pentyloxyphenyl)carboxamide
N-[4-(4-Fluoro-phenyl)-5-methyl-thiazol-2-yl]-4-pentyloxy-benzamide

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: 1.601
Molar Refractivity: 111.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22557.75
ACD/KOC (pH 5.5): 45281.02
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 10993.12
ACD/KOC (pH 7.4): 22066.90
Polar Surface Area: 79 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 326.8±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) =  7.01

 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):  0.003247
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.666E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -12.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.200
      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)    :   0.1711
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9823
 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  ): 19.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.1 
       Octanol/air (Koa) model:  3.89E+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 =  36.6416 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.503 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    :  1.64E+005
      Log Koc:  5.215 

 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 = 4.801 (BCF = 6.318e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.397E+010  hours   (3.082E+009 days)
    Half-Life from Model Lake :  8.07E+011  hours   (3.362E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       9.56e-005       7.01         1000       
   Water     1.29            1.44e+003    1000       
   Soil      43              2.88e+003    1000       
   Sediment  55.7            1.3e+004     0          
     Persistence Time: 6.11e+003 hr

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