ChemSpider 2D Image | 4-{[Methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid | C23H24F3N3O5

4-{[Methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid

  • Molecular FormulaC23H24F3N3O5
  • Average mass479.449 Da
  • Monoisotopic mass479.166809 Da
  • ChemSpider ID9758572

More details:

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

4-(((methyl(3-((7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl)oxy)propyl)amino)carbonyl)amino)benzoic acid
4-{[Methyl(3-{[7-propyl-3-(trifluormethyl)-1,2-benzoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid
4-{[Methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[méthyl(3-{[7-propyl-3-(trifluorométhyl)-1,2-benzoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[methyl[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy]propyl]amino]carbonyl]amino]- [ACD/Index Name]
O40

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

Density: 1.4±0.1 g/cm3
Boiling Point: 669.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 358.6±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 67.97
ACD/KOC (pH 5.5): 315.82
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 8.08
Polar Surface Area: 105 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 353.2±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-014  (Modified Grain method)
    Subcooled liquid VP: 3.43E-011 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):  0.01297
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00032793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.872E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -15.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3623
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5816  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1022
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5301
 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):  4.57E-009 Pa (3.43E-011 mm Hg)
  Log Koa (Koawin est  ): 21.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  656 
       Octanol/air (Koa) model:  1.19E+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 =  43.5117 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.950 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    :  7.058E+004
      Log Koc:  4.849 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.95E+014  hours   (2.062E+013 days)
    Half-Life from Model Lake :   5.4E+015  hours   (2.25E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       1.41e-007       5.9          1000       
   Water     1.6             4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  32.4            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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