Found 12775 results

Search term: MF = 'C_{16}H_{19}N_{3}O_{4}'
ChemSpider 2D Image | Methyl 2-(3-(5-(tert-butyl)isoxazol-3-yl)ureido)benzoate | C16H19N3O4

Methyl 2-(3-(5-(tert-butyl)isoxazol-3-yl)ureido)benzoate

  • Molecular FormulaC16H19N3O4
  • Average mass317.340 Da
  • Monoisotopic mass317.137543 Da
  • ChemSpider ID841531

More details:

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

2-({[5-(2-Méthyl-2-propanyl)-1,2-oxazol-3-yl]carbamoyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
727374-12-1 [RN]
Benzoic acid, 2-[[[[5-(1,1-dimethylethyl)-3-isoxazolyl]amino]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]carbamoyl}amino)benzoate [ACD/IUPAC Name]
Methyl 2-(3-(5-(tert-butyl)isoxazol-3-yl)ureido)benzoate
Methyl-2-({[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]carbamoyl}amino)benzoat [German] [ACD/IUPAC Name]
2-[3-(5-tert-Butyl-isoxazol-3-yl)-ureido]-benzoic acid methyl ester
methyl 2-({N-[5-(tert-butyl)isoxazol-3-yl]carbamoyl}amino)benzoate
methyl 2-(3-(5-(tert-butyl)isoxazol-3(2H)-ylidene)ureido)benzoate
methyl 2-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}benzoate
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 382.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.4±26.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 420.73
    ACD/KOC (pH 5.5): 2629.45
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 420.66
    ACD/KOC (pH 7.4): 2629.03
    Polar Surface Area: 93 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 250.5±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 5.52E-007 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):  2.114
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.133E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -12.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5867
   Biowin2 (Non-Linear Model)     :   0.7024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2221
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1217
 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):  7.36E-005 Pa (5.52E-007 mm Hg)
  Log Koa (Koawin est  ): 16.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0408 
       Octanol/air (Koa) model:  6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.596 
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7194 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2302
      Log Koc:  3.362 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.602 (BCF = 399.9)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.349E+010  hours   (2.229E+009 days)
    Half-Life from Model Lake : 5.835E+011  hours   (2.431E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       4.15e-007       1.28         1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.85            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement