ChemSpider 2D Image | N-{[4-(1,3-Benzoxazol-2-yl)phenyl]carbamothioyl}-3-methylbutanamide | C19H19N3O2S

N-{[4-(1,3-Benzoxazol-2-yl)phenyl]carbamothioyl}-3-methylbutanamide

  • Molecular FormulaC19H19N3O2S
  • Average mass353.438 Da
  • Monoisotopic mass353.119812 Da
  • ChemSpider ID1126077

More details:

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

Butanamide, N-[[[4-(2-benzoxazolyl)phenyl]amino]thioxomethyl]-3-methyl- [ACD/Index Name]
N-{[4-(1,3-Benzoxazol-2-yl)phenyl]carbamothioyl}-3-methylbutanamid [German] [ACD/IUPAC Name]
N-{[4-(1,3-Benzoxazol-2-yl)phenyl]carbamothioyl}-3-methylbutanamide [ACD/IUPAC Name]
N-{[4-(1,3-Benzoxazol-2-yl)phényl]carbamothioyl}-3-méthylbutanamide [French] [ACD/IUPAC Name]
1-(4-Benzooxazol-2-yl-phenyl)-3-(3-methyl-butyryl)-thiourea
429642-19-3 [RN]
AC1LQ6J7
AGN-PC-0K3Z6G
AKOS000473912
MolPort-002-209-776
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01179970 [DBID]

    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: 1.660
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 215.70
    ACD/KOC (pH 5.5): 1629.92
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.31
    ACD/KOC (pH 7.4): 1619.44
    Polar Surface Area: 99 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 278.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-012  (Modified Grain method)
    Subcooled liquid VP: 7.7E-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):  0.9202
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -12.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9996
   Biowin2 (Non-Linear Model)     :   0.9668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0208
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3621
 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):  1.03E-007 Pa (7.7E-010 mm Hg)
  Log Koa (Koawin est  ): 17.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.2 
       Octanol/air (Koa) model:  2.68E+004 
   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 =  60.3721 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.089E+004
      Log Koc:  4.320 

 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 = 2.733 (BCF = 540.6)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+011  hours   (7.089E+009 days)
    Half-Life from Model Lake : 1.856E+012  hours   (7.733E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       8.27e-005       4.25         1000       
   Water     10.1            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  6.92            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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