ChemSpider 2D Image | 1-(5-(tert-Butyl)isoxazol-3-yl)-3-(2-methoxyphenyl)urea | C15H19N3O3

1-(5-(tert-Butyl)isoxazol-3-yl)-3-(2-methoxyphenyl)urea

  • Molecular FormulaC15H19N3O3
  • Average mass289.330 Da
  • Monoisotopic mass289.142639 Da
  • ChemSpider ID4967335

More details:

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

1-(2-Methoxyphenyl)-3-[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]harnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-3-[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]urea [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-3-[5-(2-méthyl-2-propanyl)-1,2-oxazol-3-yl]urée [French] [ACD/IUPAC Name]
1-(5-(tert-Butyl)isoxazol-3-yl)-3-(2-methoxyphenyl)urea
894271-91-1 [RN]
Urea, N-[5-(1,1-dimethylethyl)-3-isoxazolyl]-N'-(2-methoxyphenyl)- [ACD/Index Name]
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxyphenyl)urea
1-(5-tert-Butyl-isoxazol-3-yl)-3-(2-methoxy-phenyl)-urea
MFCD04296777
N-(5-tert-butyl-3-isoxazolyl)-N'-(2-methoxyphenyl)urea
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 350.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 165.5±26.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 85.24
    ACD/KOC (pH 5.5): 838.64
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 85.24
    ACD/KOC (pH 7.4): 838.57
    Polar Surface Area: 76 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 236.6±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-008  (Modified Grain method)
    Subcooled liquid VP: 2.38E-006 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):  27.23
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.948E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -11.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5578
   Biowin2 (Non-Linear Model)     :   0.3601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1569
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1156
 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):  0.000317 Pa (2.38E-006 mm Hg)
  Log Koa (Koawin est  ): 14.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00945 
       Octanol/air (Koa) model:  50.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3314 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3497
      Log Koc:  3.544 

 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 = 1.749 (BCF = 56.08)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.564E+009  hours   (2.318E+008 days)
    Half-Life from Model Lake :  6.07E+010  hours   (2.529E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       1.96e-006       1.28         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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