ChemSpider 2D Image | 7-[(3-Methylbenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | C20H18O3

7-[(3-Methylbenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

  • Molecular FormulaC20H18O3
  • Average mass306.355 Da
  • Monoisotopic mass306.125580 Da
  • ChemSpider ID2068894

More details:






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

7-[(3-Methylbenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
7-[(3-Methylbenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
7-[(3-Méthylbenzyl)oxy]-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-7-[(3-methylphenyl)methoxy]- [ACD/Index Name]
11-[(3-methylphenyl)methoxy]-8-oxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10,12-tetraen-7-one
7-(3-Methyl-benzyloxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
7-[(3-methylphenyl)methoxy]-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
7-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
Benzoic acid, 4-(aminomethyl)- (9CI)

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

ZINC03892450 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 507.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 220.0±24.7 °C
Index of Refraction: 1.634
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2969.57
ACD/KOC (pH 5.5): 10649.99
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2969.57
ACD/KOC (pH 7.4): 10649.99
Polar Surface Area: 36 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 244.5±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):  455.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.55E-007 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):  0.6295
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.147E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -5.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9625
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4421
   Biowin6 (MITI Non-Linear Model):   0.3065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2212
 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):  4.73E-005 Pa (3.55E-007 mm Hg)
  Log Koa (Koawin est  ): 10.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.696 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  0.466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7074 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   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): 0.766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.827E+004
      Log Koc:  4.451 

 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 = 3.135 (BCF = 1363)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+004  hours   (811.8 days)
    Half-Life from Model Lake : 2.127E+005  hours   (8863 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       0.000874        0.0254       1000       
   Water     11.9            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  26.1            8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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