ChemSpider 2D Image | 12-Chloro-3-(2-chlorobenzyl)-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-3-ium | C22H20Cl2NO3

12-Chloro-3-(2-chlorobenzyl)-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-3-ium

  • Molecular FormulaC22H20Cl2NO3
  • Average mass417.305 Da
  • Monoisotopic mass416.081482 Da
  • ChemSpider ID1532961

  • Charge - Charge

More details:

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

12-Chlor-3-(2-chlorbenzyl)-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-3-ium [German] [ACD/IUPAC Name]
12-Chloro-3-(2-chlorobenzyl)-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-3-ium [ACD/IUPAC Name]
12-Chloro-3-(2-chlorobenzyl)-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chroméno[8,7-e][1,3]oxazin-3-ium [French] [ACD/IUPAC Name]
2H,6H-[2]Benzopyrano[3,4-f]-1,3-benzoxazinium, 12-chloro-3-[(2-chlorophenyl)methyl]-3,4,7,8,9,10-hexahydro-6-oxo- [ACD/Index Name]

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

ZINC02434499 [DBID]

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

Density:
Boiling Point: 593.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.4±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14613.06
ACD/KOC (pH 5.5): 33103.30
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 14948.55
ACD/KOC (pH 7.4): 33863.31
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.29  (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):  0.1126
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.735E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2853
   Biowin2 (Non-Linear Model)     :   0.0558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6933  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0316
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7853
 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  ): 14.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56 
       Octanol/air (Koa) model:  84.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.6890 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 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    :  3.449E+005
      Log Koc:  5.538 

 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 = 4.116 (BCF = 1.305e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.481E+006  hours   (3.95E+005 days)
    Half-Life from Model Lake : 1.034E+008  hours   (4.31E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00124         0.254        1000       
   Water     1.25            4.32e+003    1000       
   Soil      44.5            8.64e+003    1000       
   Sediment  54.3            3.89e+004    0          
     Persistence Time: 9.54e+003 hr

Click to predict properties on the Chemicalize site


Advertisement