ChemSpider 2D Image | 3-Methyl-1-[(3,4,5-trimethoxybenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one | C24H26O6

3-Methyl-1-[(3,4,5-trimethoxybenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

  • Molecular FormulaC24H26O6
  • Average mass410.460 Da
  • Monoisotopic mass410.172943 Da
  • ChemSpider ID1110620

More details:

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

3-Methyl-1-[(3,4,5-trimethoxybenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-Methyl-1-[(3,4,5-trimethoxybenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-Méthyl-1-[(3,4,5-triméthoxybenzyl)oxy]-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-3-methyl-1-[(3,4,5-trimethoxyphenyl)methoxy]- [ACD/Index Name]
376379-31-6 [RN]
3-Methyl-1-(3,4,5-trimethoxy-benzyloxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
3-methyl-1-[(3,4,5-trimethoxyphenyl)methoxy]-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-6-one
3-methyl-1-[(3,4,5-trimethoxyphenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
MFCD02925421

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

EU-0013551 [DBID]
ZINC01155827 [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: 599.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 259.6±30.2 °C
    Index of Refraction: 1.598
    Molar Refractivity: 111.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2335.56
    ACD/KOC (pH 5.5): 8967.89
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2335.56
    ACD/KOC (pH 7.4): 8967.89
    Polar Surface Area: 63 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 52.1±5.0 dyne/cm
    Molar Volume: 325.9±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.1467
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.148E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -9.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3086
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1250  (months      )
   Biowin4 (Primary Survey Model) :   3.7244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7144
   Biowin6 (MITI Non-Linear Model):   0.5201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2404
 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):  3.65E-007 Pa (2.74E-009 mm Hg)
  Log Koa (Koawin est  ): 14.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21 
       Octanol/air (Koa) model:  39.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.4459 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.810 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 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    :  3.866E+005
      Log Koc:  5.587 

 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 = 3.136 (BCF = 1368)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.181E+007  hours   (3.409E+006 days)
    Half-Life from Model Lake : 8.924E+008  hours   (3.718E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000546        0.025        1000       
   Water     9.07            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  26.5            1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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