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Search term: MF = 'C_{26}H_{21}ClN_{2}O_{2}S'
ChemSpider 2D Image | 3-Chloro-N-{2-[4-(2-methyl-2-propanyl)phenyl]-1,3-benzoxazol-5-yl}-1-benzothiophene-2-carboxamide | C26H21ClN2O2S

3-Chloro-N-{2-[4-(2-methyl-2-propanyl)phenyl]-1,3-benzoxazol-5-yl}-1-benzothiophene-2-carboxamide

  • Molecular FormulaC26H21ClN2O2S
  • Average mass460.975 Da
  • Monoisotopic mass460.101227 Da
  • ChemSpider ID3012314

More details:

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

3-Chlor-N-{2-[4-(2-methyl-2-propanyl)phenyl]-1,3-benzoxazol-5-yl}-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-Chloro-N-{2-[4-(2-methyl-2-propanyl)phenyl]-1,3-benzoxazol-5-yl}-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3-Chloro-N-{2-[4-(2-méthyl-2-propanyl)phényl]-1,3-benzoxazol-5-yl}-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[2-[4-(1,1-dimethylethyl)phenyl]-5-benzoxazolyl]- [ACD/Index Name]
3-Chloro-benzo[b]thiophene-2-carboxylic acid [2-(4-tert-butyl-phenyl)-benzooxazol-5-yl]-amide
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide
N-{2-[4-(tert-butyl)phenyl]benzoxazol-5-yl}(3-chlorobenzo[b]thiophen-2-yl)carb oxamide
N-{2-[4-(tert-butyl)phenyl]benzoxazol-5-yl}(3-chlorobenzo[b]thiophen-2-yl)carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 547.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.0±30.1 °C
Index of Refraction: 1.696
Molar Refractivity: 133.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.36
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 72735.96
ACD/KOC (pH 5.5): 105097.21
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 72731.48
ACD/KOC (pH 7.4): 105090.75
Polar Surface Area: 83 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 346.0±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-015  (Modified Grain method)
    Subcooled liquid VP: 1.62E-012 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):  2.422e-005
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7469e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.783E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -13.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3719
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3672
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7567
 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):  2.16E-010 Pa (1.62E-012 mm Hg)
  Log Koa (Koawin est  ): 21.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+004 
       Octanol/air (Koa) model:  2.73E+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 =  31.2929 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.102 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    :  3.583E+007
      Log Koc:  7.554 

 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 = 3.797 (BCF = 6263)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+012  hours   (4.329E+010 days)
    Half-Life from Model Lake : 1.133E+013  hours   (4.722E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00121         8.2          1000       
   Water     0.605           4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  47.1            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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