ChemSpider 2D Image | benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-7-[(3,4,5-trimethoxyphenyl)methoxy]- | C22H22O6

benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-7-[(3,4,5-trimethoxyphenyl)methoxy]-

  • Molecular FormulaC22H22O6
  • Average mass382.406 Da
  • Monoisotopic mass382.141632 Da
  • ChemSpider ID1004342

More details:

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

benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-7-[(3,4,5-trimethoxyphenyl)methoxy]-
376384-84-8 [RN]
7-(3,4,5-Trimethoxy-benzyloxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
7-[(3,4,5-trimethoxybenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
7-[(3,4,5-trimethoxyphenyl)methoxy]-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
7-[(3,4,5-trimethoxyphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

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

ChemDiv3_003936 [DBID]
EU-0013571 [DBID]
ZINC00950431 [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: 567.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 248.4±30.2 °C
    Index of Refraction: 1.610
    Molar Refractivity: 101.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 551.64
    ACD/KOC (pH 5.5): 3192.13
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 551.64
    ACD/KOC (pH 7.4): 3192.13
    Polar Surface Area: 63 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 54.0±5.0 dyne/cm
    Molar Volume: 294.1±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-008 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):  1.685
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.837E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -9.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2673
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7449
   Biowin6 (MITI Non-Linear Model):   0.6146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6368
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 13.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  5.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.5610 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.024 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.268E+005
      Log Koc:  5.103 

 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 = 2.337 (BCF = 217.1)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+008  hours   (4.833E+006 days)
    Half-Life from Model Lake : 1.265E+009  hours   (5.273E+007 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       0.000974        0.025        1000       
   Water     16.5            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  3.39            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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