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Search term: MF = 'C_{25}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | N-{[2-(4-Methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl}-3-propoxybenzamide | C25H23N3O3S

N-{[2-(4-Methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl}-3-propoxybenzamide

  • Molecular FormulaC25H23N3O3S
  • Average mass445.533 Da
  • Monoisotopic mass445.146027 Da
  • ChemSpider ID1297737

More details:

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

Benzamide, N-[[[2-(4-methylphenyl)-5-benzoxazolyl]amino]thioxomethyl]-3-propoxy- [ACD/Index Name]
N-{[2-(4-Methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl}-3-propoxybenzamid [German] [ACD/IUPAC Name]
N-{[2-(4-Methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl}-3-propoxybenzamide [ACD/IUPAC Name]
N-{[2-(4-Méthylphényl)-1,3-benzoxazol-5-yl]carbamothioyl}-3-propoxybenzamide [French] [ACD/IUPAC Name]
1-(3-Propoxy-benzoyl)-3-(2-p-tolyl-benzooxazol-5-yl)-thiourea
426230-91-3 [RN]
N-({[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino}carbonothioyl)-3-propoxybenzamide
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide

    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: 1.671
    Molar Refractivity: 129.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2546.37
    ACD/KOC (pH 5.5): 9532.82
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2357.05
    ACD/KOC (pH 7.4): 8824.07
    Polar Surface Area: 108 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 347.3±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-015  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.003903
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3268e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.674E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -14.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1423
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9732  (months      )
   Biowin4 (Primary Survey Model) :   3.6244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0663
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5707
 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):  2.04E-010 Pa (1.53E-012 mm Hg)
  Log Koa (Koawin est  ): 21.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+004 
       Octanol/air (Koa) model:  3.54E+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 =  89.3229 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 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    :  8.477E+005
      Log Koc:  5.928 

 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 = 4.358 (BCF = 2.281e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.962E+013  hours   (8.173E+011 days)
    Half-Life from Model Lake :  2.14E+014  hours   (8.916E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.000179        2.87         1000       
   Water     1.53            1.44e+003    1000       
   Soil      44.5            2.88e+003    1000       
   Sediment  53.9            1.3e+004     0          
     Persistence Time: 5.88e+003 hr

    Click to predict properties on the Chemicalize site


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