ChemSpider 2D Image | 1-[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone | C12H9Cl2NO2

1-[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone

  • Molecular FormulaC12H9Cl2NO2
  • Average mass270.111 Da
  • Monoisotopic mass269.001038 Da
  • ChemSpider ID2028621

More details:

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

1-[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone [ACD/IUPAC Name]
1-[3-(2,6-Dichlorophényl)-5-méthyl-1,2-oxazol-4-yl]éthanone [French] [ACD/IUPAC Name]
1-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]ethan-1-one
1-[3-(2,6-Dichlorphenyl)-5-methyl-1,2-oxazol-4-yl]ethanon [German] [ACD/IUPAC Name]
70565-23-0 [RN]
Ethanone, 1-[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]- [ACD/Index Name]
1-(3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl)ethanone
1-[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethan-1-one
1-[3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl]ethanone
1-[3-(2,6-Dichlorophenyl)-5-methyl-isoxazol-4-yl]-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_008743 [DBID]
ZINC00128097 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 379.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.5±27.9 °C
Index of Refraction: 1.564
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.62
ACD/KOC (pH 5.5): 1260.49
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.62
ACD/KOC (pH 7.4): 1260.49
Polar Surface Area: 43 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 202.4±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-006  (Modified Grain method)
    Subcooled liquid VP: 5.84E-005 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):  18.88
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.168E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -6.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3156
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0917  (months      )
   Biowin4 (Primary Survey Model) :   3.0366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1052
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0980
 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):  0.00779 Pa (5.84E-005 mm Hg)
  Log Koa (Koawin est  ): 10.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000385 
       Octanol/air (Koa) model:  0.00395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  0.24 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0273 E-12 cm3/molecule-sec
      Half-Life =     1.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4365
      Log Koc:  3.640 

 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 = 1.152 (BCF = 14.18)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.005E+005  hours   (8353 days)
    Half-Life from Model Lake : 2.187E+006  hours   (9.113E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.0224          25.6         1000       
   Water     9.41            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.81            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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