ChemSpider 2D Image | 5-(4-methoxyphenyl)-N-propan-2-yl-3-isoxazolecarboxamide | C14H16N2O3

5-(4-methoxyphenyl)-N-propan-2-yl-3-isoxazolecarboxamide

  • Molecular FormulaC14H16N2O3
  • Average mass260.288 Da
  • Monoisotopic mass260.116089 Da
  • ChemSpider ID2494478

More details:

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

3-Isoxazolecarboxamide, 5-(4-methoxyphenyl)-N-(1-methylethyl)- [ACD/Index Name]
5-(4-methoxyphenyl)-N-propan-2-yl-3-isoxazolecarboxamide
N-Isopropyl-5-(4-methoxyphenyl)-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
N-Isopropyl-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
N-Isopropyl-5-(4-méthoxyphényl)-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
[5-(4-methoxyphenyl)isoxazol-3-yl]-N-(methylethyl)carboxamide
5-(4-Methoxy-phenyl)-isoxazole-3-carboxylic acid isopropylamide
N-isopropyl-5-(4-methoxyphenyl)-3-isoxazolecarboxamide
N-isopropyl-5-(4-methoxyphenyl)isoxazole-3-carboxamide

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

ChemDiv2_005981 [DBID]
MLS000087045 [DBID]
SMR000023268 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.3±27.3 °C
Index of Refraction: 1.532
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.81
ACD/KOC (pH 5.5): 227.92
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.81
ACD/KOC (pH 7.4): 227.91
Polar Surface Area: 64 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 228.5±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  80.65
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  582.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -10.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9657
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2513
   Biowin6 (MITI Non-Linear Model):   0.0979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4355
 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):  0.000212 Pa (1.59E-006 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.338 
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6441 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3111
      Log Koc:  3.493 

 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 = 1.473 (BCF = 29.71)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.304E+009  hours   (9.6E+007 days)
    Half-Life from Model Lake : 2.513E+010  hours   (1.047E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       5.38e-006       7.01         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement