ChemSpider 2D Image | oxaziclomefone | C20H19Cl2NO2

oxaziclomefone

  • Molecular FormulaC20H19Cl2NO2
  • Average mass376.276 Da
  • Monoisotopic mass375.079285 Da
  • ChemSpider ID10469364

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

11343709 [Beilstein]
153197-14-9 [RN]
3-[1-(3,5-Dichlorophenyl)-1-methylethyl]-2,3-dihydro-6-methyl-5-phenyl-4H-1,3-oxazin-4-one
3-[1-(3,5-Dichlorophenyl)-1-methylethyl]-3,4-dihydro-6-methyl-5-phenyl-2H-1,3-oxazin-4-one [ACD/IUPAC Name]
3-[2-(3,5-Dichlorophényl)-2-propanyl]-6-méthyl-5-phényl-2,3-dihydro-4H-1,3-oxazin-4-one [French] [ACD/IUPAC Name]
3-[2-(3,5-Dichlorophenyl)propan-2-yl]-6-methyl-5-phenyl-2,3-dihydro-4H-1,3-oxazin-4-one
3-[2-(3,5-Dichlorphenyl)-2-propanyl]-6-methyl-5-phenyl-2,3-dihydro-4H-1,3-oxazin-4-on [German] [ACD/IUPAC Name]
3-[2-(3,5-Dichlorphenyl)propan-2-yl]-6-methyl-5-phenyl-2,3-dihydro-4H-1,3-oxazin-4-on
4H-1,3-Oxazin-4-one, 3-[1-(3,5-dichlorophenyl)-1-methylethyl]-2,3-dihydro-6-methyl-5-phenyl- [ACD/Index Name]
6O05VST8NA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MY 100 [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: 518.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.5±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6502.30
ACD/KOC (pH 5.5): 18663.14
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6502.30
ACD/KOC (pH 7.4): 18663.14
Polar Surface Area: 30 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 294.6±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-009  (Modified Grain method)
    MP  (exp database):  150 deg C
    Subcooled liquid VP: 7.11E-008 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):  0.1712
       log Kow used: 5.15 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.18 mg/L (20 deg C)
        Exper. Ref:  WSSA (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4974 mg/L
    Wat Sol (Exper. database match) =  0.18
       Exper. Ref:  WSSA (1998)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -8.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0105
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7014  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1125
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0318
 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):  9.48E-006 Pa (7.11E-008 mm Hg)
  Log Koa (Koawin est  ): 13.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  8.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8388 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.383 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.759E+004
      Log Koc:  4.575 

 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 = 3.266 (BCF = 1845)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+007  hours   (4.935E+005 days)
    Half-Life from Model Lake : 1.292E+008  hours   (5.383E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.000528        0.352        1000       
   Water     2.88            4.32e+003    1000       
   Soil      77.7            8.64e+003    1000       
   Sediment  19.4            3.89e+004    0          
     Persistence Time: 8.8e+003 hr

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