ChemSpider 2D Image | 12-Chloro-3-(3-chloro-4-methylphenyl)-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one | C22H19Cl2NO3

12-Chloro-3-(3-chloro-4-methylphenyl)-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one

  • Molecular FormulaC22H19Cl2NO3
  • Average mass416.297 Da
  • Monoisotopic mass415.074188 Da
  • ChemSpider ID2733869

More details:

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

12-Chlor-3-(3-chlor-4-methylphenyl)-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-on [German] [ACD/IUPAC Name]
12-Chloro-3-(3-chloro-4-methylphenyl)-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one [ACD/IUPAC Name]
12-Chloro-3-(3-chloro-4-méthylphényl)-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chroméno[8,7-e][1,3]oxazin-6-one [French] [ACD/IUPAC Name]
2H,6H-[2]Benzopyrano[3,4-f]-1,3-benzoxazin-6-one, 12-chloro-3-(3-chloro-4-methylphenyl)-3,4,7,8,9,10-hexahydro- [ACD/Index Name]
12-chloro-3-(3-chloro-4-methylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
12-Chloro-3-(3-chloro-4-methyl-phenyl)-3,4,7,8,9,10-hexahydro-2H-1,5-dioxa-3-aza-chrysen-6-one
12-chloro-3-(3-chloro-4-methylphenyl)-7,8,9,10-tetrahydro-2H,4H-benzo[1,2-c]1,3-oxazaperhydroino[6,5-h]chromen-6-one
844660-73-7 [RN]

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

ZINC05158043 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 639.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 340.8±31.5 °C
    Index of Refraction: 1.682
    Molar Refractivity: 108.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.37
    ACD/LogD (pH 5.5): 6.32
    ACD/BCF (pH 5.5): 37460.54
    ACD/KOC (pH 5.5): 65364.71
    ACD/LogD (pH 7.4): 6.32
    ACD/BCF (pH 7.4): 37461.90
    ACD/KOC (pH 7.4): 65367.09
    Polar Surface Area: 39 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 64.4±5.0 dyne/cm
    Molar Volume: 285.6±5.0 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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.63E-009 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):  0.002952
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.950E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -6.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3400
   Biowin2 (Non-Linear Model)     :   0.0952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6184  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0574
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0543
 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):  3.51E-007 Pa (2.63E-009 mm Hg)
  Log Koa (Koawin est  ): 13.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.8481 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.877E+004
      Log Koc:  4.837 

 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 = 4.633 (BCF = 4.293e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.957E+005  hours   (1.232E+004 days)
    Half-Life from Model Lake : 3.226E+006  hours   (1.344E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00111         0.242        1000       
   Water     0.864           4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.7            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

    Click to predict properties on the Chemicalize site


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