ChemSpider 2D Image | 8-Methoxy-4-methyl-3-[(3,4,5-trimethoxybenzyl)oxy]-6H-benzo[c]chromen-6-one | C25H24O7

8-Methoxy-4-methyl-3-[(3,4,5-trimethoxybenzyl)oxy]-6H-benzo[c]chromen-6-one

  • Molecular FormulaC25H24O7
  • Average mass436.454 Da
  • Monoisotopic mass436.152191 Da
  • ChemSpider ID2193393

More details:






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

6H-Dibenzo[b,d]pyran-6-one, 8-methoxy-4-methyl-3-[(3,4,5-trimethoxyphenyl)methoxy]- [ACD/Index Name]
8-Methoxy-4-methyl-3-[(3,4,5-trimethoxybenzyl)oxy]-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
8-Methoxy-4-methyl-3-[(3,4,5-trimethoxybenzyl)oxy]-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
8-Méthoxy-4-méthyl-3-[(3,4,5-triméthoxybenzyl)oxy]-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
376385-04-5 [RN]
8-Methoxy-4-methyl-3-(3,4,5-trimethoxy-benzyloxy)-benzo[c]chromen-6-one
8-methoxy-4-methyl-3-[(3,4,5-trimethoxyphenyl)methoxy]benzo[c]chromen-6-one
AC1MFIJH
AGN-PC-0KMPAV
AKOS016390372
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 609.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 262.9±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3478.77
ACD/KOC (pH 5.5): 11927.42
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3478.77
ACD/KOC (pH 7.4): 11927.42
Polar Surface Area: 72 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 350.6±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-013  (Modified Grain method)
    Subcooled liquid VP: 1.98E-010 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):  0.06382
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.092E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -10.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4282
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0094  (months      )
   Biowin4 (Primary Survey Model) :   3.7641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7785
   Biowin6 (MITI Non-Linear Model):   0.5216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5326
 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):  2.64E-008 Pa (1.98E-010 mm Hg)
  Log Koa (Koawin est  ): 14.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1518 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.857E+006
      Log Koc:  6.269 

 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 = 2.315 (BCF = 206.4)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.232E+009  hours   (1.764E+008 days)
    Half-Life from Model Lake : 4.617E+010  hours   (1.924E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00783         1.23         1000       
   Water     9.72            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  2.39            1.3e+004     0          
     Persistence Time: 2.49e+003 hr




                    

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