ChemSpider 2D Image | 8-Methoxy-3-[(2-methoxybenzyl)oxy]-6H-benzo[c]chromen-6-one | C22H18O5

8-Methoxy-3-[(2-methoxybenzyl)oxy]-6H-benzo[c]chromen-6-one

  • Molecular FormulaC22H18O5
  • Average mass362.375 Da
  • Monoisotopic mass362.115417 Da
  • ChemSpider ID1110723

More details:

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

6H-Dibenzo[b,d]pyran-6-one, 8-methoxy-3-[(2-methoxyphenyl)methoxy]- [ACD/Index Name]
8-Methoxy-3-[(2-methoxybenzyl)oxy]-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
8-Methoxy-3-[(2-methoxybenzyl)oxy]-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
8-Méthoxy-3-[(2-méthoxybenzyl)oxy]-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
370582-84-6 [RN]
8-Methoxy-3-(2-methoxy-benzyloxy)-benzo[c]chromen-6-one
8-METHOXY-3-[(2-METHOXYPHENYL)METHOXY]-6H-BENZO[C]CHROMEN-6-ONE
8-methoxy-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one
AC1LP3DA
AGN-PC-0K3OQE
More...

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

ZINC01155998 [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: 556.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 244.8±28.8 °C
    Index of Refraction: 1.616
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2721.88
    ACD/KOC (pH 5.5): 10006.32
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2721.88
    ACD/KOC (pH 7.4): 10006.32
    Polar Surface Area: 54 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 286.3±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-011  (Modified Grain method)
    Subcooled liquid VP: 6.5E-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):  0.1755
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -8.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1449
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7852  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5908
   Biowin6 (MITI Non-Linear Model):   0.3999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4212
 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):  8.67E-007 Pa (6.5E-009 mm Hg)
  Log Koa (Koawin est  ): 12.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46 
       Octanol/air (Koa) model:  0.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8744 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.101E+005
      Log Koc:  5.042 

 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 = 2.332 (BCF = 214.8)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+007  hours   (6.209E+005 days)
    Half-Life from Model Lake : 1.626E+008  hours   (6.773E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0623          4.59         1000       
   Water     13.1            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  2.68            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement