ChemSpider 2D Image | N-[5-(4-Methylbenzyl)-1,3-thiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide | C25H19N3O2S

N-[5-(4-Methylbenzyl)-1,3-thiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide

  • Molecular FormulaC25H19N3O2S
  • Average mass425.502 Da
  • Monoisotopic mass425.119812 Da
  • ChemSpider ID12256642

More details:

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

2,1-Benzisoxazole-5-carboxamide, N-[5-[(4-methylphenyl)methyl]-2-thiazolyl]-3-phenyl- [ACD/Index Name]
N-[5-(4-Methylbenzyl)-1,3-thiazol-2-yl]-3-phenyl-2,1-benzoxazol-5-carboxamid [German] [ACD/IUPAC Name]
N-[5-(4-Methylbenzyl)-1,3-thiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide [ACD/IUPAC Name]
N-[5-(4-Méthylbenzyl)-1,3-thiazol-2-yl]-3-phényl-2,1-benzoxazole-5-carboxamide [French] [ACD/IUPAC Name]
3-Phenyl-benzo[c]isoxazole-5-carboxylic acid [5-(4-methyl-benzyl)-thiazol-2-yl]-amide
N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 9826.98
ACD/KOC (pH 5.5): 24021.78
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 915.70
ACD/KOC (pH 7.4): 2238.39
Polar Surface Area: 96 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 322.1±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-015  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  0.003713
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.846E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -15.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9926
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0770  (months      )
   Biowin4 (Primary Survey Model) :   3.3071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3345
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2478
 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):  4.37E-010 Pa (3.28E-012 mm Hg)
  Log Koa (Koawin est  ): 22.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E+003 
       Octanol/air (Koa) model:  4.9E+009 
   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 =  18.6937 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.866 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    :  5.052E+006
      Log Koc:  6.703 

 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 = 4.491 (BCF = 3.099e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.792E+014  hours   (7.466E+012 days)
    Half-Life from Model Lake : 1.955E+015  hours   (8.145E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       8.46e-006       13.7         1000       
   Water     1.41            1.44e+003    1000       
   Soil      43.8            2.88e+003    1000       
   Sediment  54.8            1.3e+004     0          
     Persistence Time: 6e+003 hr

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