ChemSpider 2D Image | (9,11,13-Trimethyl-8,15-dioxatetracyclo[10.2.2.0~2,7~.0~9,14~]hexadeca-2,4,6-trien-12-yl)methyl benzoate | C25H28O4

(9,11,13-Trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl)methyl benzoate

  • Molecular FormulaC25H28O4
  • Average mass392.487 Da
  • Monoisotopic mass392.198761 Da
  • ChemSpider ID2146780

More details:

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

(9,11,13-Trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl)methyl benzoate [ACD/IUPAC Name]
(9,11,13-Trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl)methyl-benzoat [German] [ACD/IUPAC Name]
3,5-Ethano-2H,5H-pyrano[3,2-c][1]benzopyran-3(4H)-methanol, 4a,10b-dihydro-4,5,12-trimethyl-, benzoate [ACD/Index Name]
Benzoate de (9,11,13-triméthyl-8,15-dioxatétracyclo[10.2.2.02,7.09,14]hexadéca-2,4,6-trién-12-yl)méthyle [French] [ACD/IUPAC Name]
[1,3,4a-trimethyl-4,4a,9,9a-tetrahydro-1H-9,2-(epoxymethano)xanthen-2(3H)-yl]methyl benzoate
{9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl}methyl benzoate

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

BAS 01176843 [DBID]
EU-0080703 [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: 491.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 211.8±26.8 °C
Index of Refraction: 1.566
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37785.89
ACD/KOC (pH 5.5): 65771.25
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37785.89
ACD/KOC (pH 7.4): 65771.25
Polar Surface Area: 45 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 339.7±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-009  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.04324
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0087554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.052E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -7.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2796
   Biowin2 (Non-Linear Model)     :   0.2119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0030  (months      )
   Biowin4 (Primary Survey Model) :   3.2758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4118
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6818
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8835 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.635E+004
      Log Koc:  4.822 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.249E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.759  years  
  Kb Half-Life at pH 7:      17.587  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.715 (BCF = 5187)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.328E+006  hours   (1.803E+005 days)
    Half-Life from Model Lake : 4.722E+007  hours   (1.967E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0039          3.62         1000       
   Water     3.26            1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  42.3            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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