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Search term: IGZSIKJMDMGKNX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6-Chloro-3,4-dimethyl-9-(3,4,5-trimethoxyphenyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one | C22H22ClNO6

6-Chloro-3,4-dimethyl-9-(3,4,5-trimethoxyphenyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one

  • Molecular FormulaC22H22ClNO6
  • Average mass431.866 Da
  • Monoisotopic mass431.113556 Da
  • ChemSpider ID4076504

More details:

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

2H,8H-Pyrano[2,3-f][1,3]benzoxazin-2-one, 6-chloro-9,10-dihydro-3,4-dimethyl-9-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
6-Chlor-3,4-dimethyl-9-(3,4,5-trimethoxyphenyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-on [German] [ACD/IUPAC Name]
6-Chloro-3,4-dimethyl-9-(3,4,5-trimethoxyphenyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one [ACD/IUPAC Name]
6-Chloro-3,4-diméthyl-9-(3,4,5-triméthoxyphényl)-9,10-dihydro-2H,8H-chroméno[8,7-e][1,3]oxazin-2-one [French] [ACD/IUPAC Name]
6-chloro-3,4-dimethyl-9-(3,4,5-trimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
879592-53-7 [RN]
AC1NKRRV
AGN-PC-0LIZCN
AKOS005518877
IGZSIKJMDMGKNX-UHFFFAOYSA-N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 635.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.2±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 111.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 492.08
    ACD/KOC (pH 5.5): 2941.35
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 492.14
    ACD/KOC (pH 7.4): 2941.69
    Polar Surface Area: 66 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 330.1±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.3556
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8561
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6911  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4640
   Biowin6 (MITI Non-Linear Model):   0.0633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5686
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 14.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.9328 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.422 Min
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.499E+004
      Log Koc:  4.653 

 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 = 2.669 (BCF = 466.5)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.218E+008  hours   (3.841E+007 days)
    Half-Life from Model Lake : 1.006E+010  hours   (4.19E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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         0.227        1000       
   Water     4.79            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  5.44            3.89e+004    0          
     Persistence Time: 6.11e+003 hr

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