ChemSpider 2D Image | Isoxaben | C18H24N2O4

Isoxaben

  • Molecular FormulaC18H24N2O4
  • Average mass332.394 Da
  • Monoisotopic mass332.173615 Da
  • ChemSpider ID66323

More details:

Featured data source
The Merck Index Online

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

101V41EEA4
2,6-Dimethoxy-N-[3-(3-methyl-3-pentanyl)-1,2-oxazol-5-yl]benzamid [German] [ACD/IUPAC Name]
2,6-Dimethoxy-N-[3-(3-methyl-3-pentanyl)-1,2-oxazol-5-yl]benzamide [ACD/IUPAC Name]
2,6-Diméthoxy-N-[3-(3-méthyl-3-pentanyl)-1,2-oxazol-5-yl]benzamide [French] [ACD/IUPAC Name]
2,6-Dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamid
2,6-Dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide
407-190-8 [EINECS]
82558-50-7 [RN]
Benzamide, N-[3-(1-ethyl-1-methylpropyl)-5-isoxazolyl]-2,6-dimethoxy- [ACD/Index Name]
Isoxaben [ISO] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63956 [DBID]
36138_RIEDEL [DBID]
Caswell No. 419F [DBID]
EL 107 [DBID]
EPA Pesticide Chemical Code 125851 [DBID]
NA 8318 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D3867

    • Chemical Class:

      A benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine. ChEBI CHEBI:63956
  • Gas Chromatography

    • Retention Index (Kovats):

      2634 (estimated with error: 89) NIST Spectra mainlib_341410, replib_378583, replib_290485

    • Retention Index (Normal Alkane):

      2548.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 82558507; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.6±28.7 °C
Index of Refraction: 1.544
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 320.88
ACD/KOC (pH 5.5): 2165.93
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 320.86
ACD/KOC (pH 7.4): 2165.78
Polar Surface Area: 74 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 292.0±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) =  3.98
    Log Kow (Exper. database match) =  3.94
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-009  (Modified Grain method)
    MP  (exp database):  177.5 deg C
    VP  (exp database):  4.13E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 1.33E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.412
       log Kow used: 3.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.42 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994) @ pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7353 mg/L
    Wat Sol (Exper. database match) =  1.42
       Exper. Ref:  TOMLIN,C (1994) @ pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-013  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.27E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.486E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (exp database)
  Log Kaw used:  -7.285  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8793
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0820  (months      )
   Biowin4 (Primary Survey Model) :   3.5744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4417
   Biowin6 (MITI Non-Linear Model):   0.1540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4376
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 11.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.0412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4587 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2927
      Log Koc:  3.466 

 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 = 2.334 (BCF = 215.7)
       log Kow used: 3.94 (expkow database)

 Volatilization from Water:
    Henry LC:  1.27E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 8.405E+005  hours   (3.502E+004 days)
    Half-Life from Model Lake : 9.169E+006  hours   (3.821E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0158          1.26         1000       
   Water     10.8            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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