ChemSpider 2D Image | 2-(2-Chlorophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole | C11H12ClNO

2-(2-Chlorophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

  • Molecular FormulaC11H12ClNO
  • Average mass209.672 Da
  • Monoisotopic mass209.060745 Da
  • ChemSpider ID555364

More details:

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

2-(2-Chlorophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole [ACD/IUPAC Name]
2-(2-Chlorophényl)-4,4-diméthyl-4,5-dihydro-1,3-oxazole [French] [ACD/IUPAC Name]
2-(2-Chlorphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazol [German] [ACD/IUPAC Name]
98191-99-2 [RN]
Oxazole, 2-(2-chlorophenyl)-4,5-dihydro-4,4-dimethyl- [ACD/Index Name]
[98191-99-2] [RN]
2-(2-Chlorophenyl)-4,4-dimethyl-4,5-dihydrooxazole
2-(2-Chloro-phenyl)-4,4-dimethyl-4,5-dihydro-oxazole
2-(2-chlorophenyl)-4,4-dimethyl-5H-1,3-oxazole
2-(2-CHLOROPHENYL)-4,5-DIHYDRO-4,4-DIMETHYLOXAZOLE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 297.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 133.6±22.6 °C
    Index of Refraction: 1.562
    Molar Refractivity: 57.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.72
    ACD/KOC (pH 5.5): 1392.16
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.55
    ACD/KOC (pH 7.4): 1446.24
    Polar Surface Area: 22 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 37.4±7.0 dyne/cm
    Molar Volume: 176.8±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)
    Subcooled liquid VP: 0.00383 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):  9.991
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.203E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -3.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2814
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2156
   Biowin6 (MITI Non-Linear Model):   0.0697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5613
 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):  0.511 Pa (0.00383 mm Hg)
  Log Koa (Koawin est  ): 8.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-006 
       Octanol/air (Koa) model:  3.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000212 
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4651 E-12 cm3/molecule-sec
      Half-Life =     1.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  724.6
      Log Koc:  2.860 

 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 = 2.538 (BCF = 345.3)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      322.6  hours   (13.44 days)
    Half-Life from Model Lake :       3641  hours   (151.7 days)

 Removal In Wastewater Treatment:
    Total removal:              40.53  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.04  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            39.7         1000       
   Water     16              900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  6.18            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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