ChemSpider 2D Image | 6-Methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromene | C21H24O7

6-Methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromene

  • Molecular FormulaC21H24O7
  • Average mass388.411 Da
  • Monoisotopic mass388.152191 Da
  • ChemSpider ID129321

More details:

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

6H-1,3-Dioxolo(4,5-g)(1)benzopyran, 7,8-dihydro-6-methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-
6H-1,3-Dioxolo[4,5-g][1]benzopyran, 7,8-dihydro- 6-methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-
6H-1,3-Dioxolo[4,5-g][1]benzopyran, 7,8-dihydro-6-methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
6-Methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen [German] [ACD/IUPAC Name]
6-Methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromene [ACD/IUPAC Name]
6-Méthoxy-6-méthyl-8-(3,4,5-triméthoxyphényl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromène [French] [ACD/IUPAC Name]
7,8-Dihydro-6-methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-6H-1,3-dioxolo(4,5-g)(1)benzopyran
116409-27-9 [RN]
6H-1,3-Dioxolo[4,5-g][1]benzopyran,7,8-dihydro-6-methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-
6-methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-2H-1,3-dioxoleno[4,5-g]chromane

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

AK-906/40777244 [DBID]
NSC381598 [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: 466.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 186.7±28.6 °C
Index of Refraction: 1.588
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 172.24
ACD/KOC (pH 5.5): 1387.49
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 172.24
ACD/KOC (pH 7.4): 1387.49
Polar Surface Area: 65 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 300.6±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-009  (Modified Grain method)
    Subcooled liquid VP: 4.48E-007 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):  5.835
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.333E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -11.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3977
   Biowin2 (Non-Linear Model)     :   0.6716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7437  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6649
   Biowin6 (MITI Non-Linear Model):   0.3531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2235
 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):  5.97E-005 Pa (4.48E-007 mm Hg)
  Log Koa (Koawin est  ): 14.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0502 
       Octanol/air (Koa) model:  223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3893 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8159
      Log Koc:  3.912 

 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 = 1.811 (BCF = 64.77)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.363E+010  hours   (9.845E+008 days)
    Half-Life from Model Lake : 2.578E+011  hours   (1.074E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       3.28e-007       1.21         1000       
   Water     5.53            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.31            3.89e+004    0          
     Persistence Time: 7.15e+003 hr

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