ChemSpider 2D Image | isoxadifen-ethyl | C18H17NO3

isoxadifen-ethyl

  • Molecular FormulaC18H17NO3
  • Average mass295.332 Da
  • Monoisotopic mass295.120850 Da
  • ChemSpider ID4953634

More details:

Featured data source
The Merck Index Online

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

163520-33-0 [RN]
3-Isoxazolecarboxylic acid, 4,5-dihydro-5,5-diphenyl-, ethyl ester [ACD/Index Name]
4,5-Dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester
4,5-Dihydro-5,5-diphenyl-3-isoxazolecarboxylic acid ethyl ester
443-870-0 [EINECS]
5,5-Diphényl-4,5-dihydro-1,2-oxazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
71LF32W32E
8913194 [Beilstein]
Ethyl 4,5-dihydro-5,5-diphenyl-3-isoxazolecarboxylate
Ethyl 4,5-dihydro-5,5-diphenylisoxazol-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2328 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 163520330; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 166.8±25.9 °C
Index of Refraction: 1.577
Molar Refractivity: 84.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 253.71
ACD/KOC (pH 5.5): 1830.74
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 253.71
ACD/KOC (pH 7.4): 1830.74
Polar Surface Area: 48 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 256.3±7.0 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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-007  (Modified Grain method)
    Subcooled liquid VP: 8.93E-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):  0.1917
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -4.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8534
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3966
   Biowin6 (MITI Non-Linear Model):   0.2195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0178
 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):  0.00119 Pa (8.93E-006 mm Hg)
  Log Koa (Koawin est  ): 10.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00252 
       Octanol/air (Koa) model:  0.00805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0834 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1576 E-12 cm3/molecule-sec
      Half-Life =     0.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.086E+005
      Log Koc:  5.036 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.301E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.688E+004  years  
  Kb Half-Life at pH 7: 1.688E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.658 (BCF = 4553)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2952  hours   (123 days)
    Half-Life from Model Lake : 3.235E+004  hours   (1348 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.293           23           1000       
   Water     5.68            900          1000       
   Soil      45.3            1.8e+003     1000       
   Sediment  48.7            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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