ChemSpider 2D Image | 5-(Chloromethyl)-3-(4-methoxyphenyl)isoxazole | C11H10ClNO2

5-(Chloromethyl)-3-(4-methoxyphenyl)isoxazole

  • Molecular FormulaC11H10ClNO2
  • Average mass223.656 Da
  • Monoisotopic mass223.040009 Da
  • ChemSpider ID2044736

More details:

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

325744-41-0 [RN]
5-(Chlormethyl)-3-(4-methoxyphenyl)-1,2-oxazol [German] [ACD/IUPAC Name]
5-(Chloromethyl)-3-(4-methoxyphenyl)-1,2-oxazole [ACD/IUPAC Name]
5-(Chlorométhyl)-3-(4-méthoxyphényl)-1,2-oxazole [French] [ACD/IUPAC Name]
5-(Chloromethyl)-3-(4-methoxyphenyl)isoxazole
Isoxazole, 5-(chloromethyl)-3-(4-methoxyphenyl)- [ACD/Index Name]
[325744-41-0] [RN]
1628-20-2 [RN]
4-[5-(Chloromethyl)-3-isoxazolyl]phenyl methyl ether
4-[5-(chloromethyl)isoxazol-3-yl]-1-methoxybenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/005908 [DBID]
ZINC00169506 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 373.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±3.0 kJ/mol
    Flash Point: 179.7±26.5 °C
    Index of Refraction: 1.545
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 55.05
    ACD/KOC (pH 5.5): 613.25
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 55.05
    ACD/KOC (pH 7.4): 613.25
    Polar Surface Area: 35 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 182.4±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000282 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):  118.6
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.748 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -5.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6616
   Biowin2 (Non-Linear Model)     :   0.5568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2289
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4354
 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):  0.0376 Pa (0.000282 mm Hg)
  Log Koa (Koawin est  ): 8.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-005 
       Octanol/air (Koa) model:  4.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00287 
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.00346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8512 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00461 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7549
      Log Koc:  3.878 

 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 = 1.503 (BCF = 31.83)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8758  hours   (364.9 days)
    Half-Life from Model Lake : 9.566E+004  hours   (3986 days)

 Removal In Wastewater Treatment:
    Total removal:               4.67  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.234           7.81         1000       
   Water     18.2            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.306           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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