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Search term: 25629-50-9 (Found by approved synonym)
ChemSpider 2D Image | 3-(2-chlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride | C11H7Cl2NO2

3-(2-chlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride

  • Molecular FormulaC11H7Cl2NO2
  • Average mass256.085 Da
  • Monoisotopic mass254.985382 Da
  • ChemSpider ID87202

More details:

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

25629-50-9 [RN]
3-(2-CHLOROPHENYL)-5-; METHYL-4-ISOXAZOLE-; CARBONYL CHLORIDE
3-(2-CHLOROPHENYL)-5-; METHYL-4-ISOXAZOLE-; CARBONYL CHLORIDE; .
3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride [ACD/IUPAC Name]
3-(2-chlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride
3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride
3-(2-Chlorphenyl)-5-methyl-1,2-oxazol-4-carbonylchlorid [German] [ACD/IUPAC Name]
4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl- [ACD/Index Name]
Chlorure de 3-(2-chlorophényl)-5-méthyl-1,2-oxazole-4-carbonyle [French] [ACD/IUPAC Name]
[25629-50-9] [RN]
More...

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

MFCD00020811 [DBID]
CCRIS 6892 [DBID]
NSC 81237 [DBID]
NSC81237 [DBID]
ZINC01574328 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 381.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.6±27.9 °C
Index of Refraction: 1.574
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.46
ACD/KOC (pH 5.5): 632.36
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.46
ACD/KOC (pH 7.4): 632.36
Polar Surface Area: 43 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 185.4±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000118 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):  128.2
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  258.08 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.812E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -5.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4979
   Biowin2 (Non-Linear Model)     :   0.1124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0308
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3197
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 8.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  2.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.00224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2250 E-12 cm3/molecule-sec
      Half-Life =     1.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2947
      Log Koc:  3.469 

 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 = 1.313 (BCF = 20.54)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+004  hours   (448.8 days)
    Half-Life from Model Lake : 1.176E+005  hours   (4902 days)

 Removal In Wastewater Treatment:
    Total removal:               3.46  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.393           25.1         1000       
   Water     18.1            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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