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Search term: MF = 'C_{24}H_{22}O_{6}'
ChemSpider 2D Image | 4-Methyl-3-[(3,4,5-trimethoxybenzyl)oxy]-6H-benzo[c]chromen-6-one | C24H22O6

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

  • Molecular FormulaC24H22O6
  • Average mass406.428 Da
  • Monoisotopic mass406.141632 Da
  • ChemSpider ID1110871

More details:

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

4-Methyl-3-[(3,4,5-trimethoxybenzyl)oxy]-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
4-Methyl-3-[(3,4,5-trimethoxybenzyl)oxy]-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
4-Méthyl-3-[(3,4,5-triméthoxybenzyl)oxy]-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 4-methyl-3-[(3,4,5-trimethoxyphenyl)methoxy]- [ACD/Index Name]
376378-50-6 [RN]
4-Methyl-3-(3,4,5-trimethoxy-benzyloxy)-benzo[c]chromen-6-one
4-methyl-3-[(3,4,5-trimethoxyphenyl)methoxy]benzo[c]chromen-6-one
AC1LP3R0
AGN-PC-0K3OTA
AKOS016390183
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01156191 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 572.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 248.5±30.2 °C
    Index of Refraction: 1.599
    Molar Refractivity: 111.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5594.73
    ACD/KOC (pH 5.5): 16759.16
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5594.73
    ACD/KOC (pH 7.4): 16759.16
    Polar Surface Area: 63 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 326.6±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-012  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  0.1153
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -9.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3105
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1339  (months      )
   Biowin4 (Primary Survey Model) :   3.7303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6804
   Biowin6 (MITI Non-Linear Model):   0.4332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3387
 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):  1.08E-007 Pa (8.11E-010 mm Hg)
  Log Koa (Koawin est  ): 13.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.7 
       Octanol/air (Koa) model:  8.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.3222 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.936E+005
      Log Koc:  5.773 

 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 = 2.252 (BCF = 178.8)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.419E+008  hours   (1.008E+007 days)
    Half-Life from Model Lake : 2.639E+009  hours   (1.099E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0181          1.23         1000       
   Water     11.3            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  2.23            1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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