ChemSpider 2D Image | 2-{6,8,9-Trimethyl-5-[(propionyloxy)methyl]-3-oxabicyclo[3.3.1]non-7-en-2-yl}phenyl propionate | C24H32O5

2-{6,8,9-Trimethyl-5-[(propionyloxy)methyl]-3-oxabicyclo[3.3.1]non-7-en-2-yl}phenyl propionate

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID2154619

More details:






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

2-{6,8,9-Trimethyl-5-[(propionyloxy)methyl]-3-oxabicyclo[3.3.1]non-7-en-2-yl}phenyl propionate [ACD/IUPAC Name]
2-{6,8,9-Trimethyl-5-[(propionyloxy)methyl]-3-oxabicyclo[3.3.1]non-7-en-2-yl}phenylpropionat [German] [ACD/IUPAC Name]
3-Oxabicyclo[3.3.1]non-6-ene-1-methanol, 6,8,9-trimethyl-4-[2-(1-oxopropoxy)phenyl]-, propanoate [ACD/Index Name]
Propionate de 2-{6,8,9-triméthyl-5-[(propionyloxy)méthyl]-3-oxabicyclo[3.3.1]non-7-én-2-yl}phényle [French] [ACD/IUPAC Name]

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

BAS 01307062 [DBID]
ChemDiv1_024384 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 470.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 200.5±28.8 °C
Index of Refraction: 1.511
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4840.04
ACD/KOC (pH 5.5): 15108.03
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4840.04
ACD/KOC (pH 7.4): 15108.03
Polar Surface Area: 62 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 370.1±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-006 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):  0.04332
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.776E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -7.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3739
   Biowin2 (Non-Linear Model)     :   0.5812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5138
   Biowin6 (MITI Non-Linear Model):   0.1362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1554
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 12.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  1.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3400 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.041 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.251E+004
      Log Koc:  4.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.136E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.061  days   
  Kb Half-Life at pH 7:      70.614  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.669 (BCF = 4671)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.709E+005  hours   (3.212E+004 days)
    Half-Life from Model Lake :  8.41E+006  hours   (3.504E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.00612         0.489        1000       
   Water     5.34            900          1000       
   Soil      48              1.8e+003     1000       
   Sediment  46.7            8.1e+003     0          
     Persistence Time: 2.4e+003 hr




                    

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