ChemSpider 2D Image | (6Z)-4-Acetoxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-yl 3,4,5-trimethoxybenzoate | C27H38O8

(6Z)-4-Acetoxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-yl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC27H38O8
  • Average mass490.586 Da
  • Monoisotopic mass490.256653 Da
  • ChemSpider ID4941666
  • Double-bond stereo - Double-bond stereo


More details:






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

(6Z)-4-Acetoxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-yl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
(6Z)-4-Acetoxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-yl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de (6Z)-4-acétoxy-3-isopropyl-6,10-diméthyl-11-oxabicyclo[8.1.0]undéc-6-én-2-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, (6Z)-4-(acetyloxy)-6,10-dimethyl-3-(1-methylethyl)-11-oxabicyclo[8.1.0]undec-6-en-2-yl ester [ACD/Index Name]
Benzoic acid, 3,4,5-trimethoxy-, 4-(acetyloxy)-6,10-dimethyl-3-(1-methylethyl)-11-oxabicyclo(8.1.0)undec-6-en-2-yl ester
60108-77-2 [RN]
Involucrin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 536.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 225.3±30.2 °C
Index of Refraction: 1.532
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8361.03
ACD/KOC (pH 5.5): 22343.13
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8361.03
ACD/KOC (pH 7.4): 22343.13
Polar Surface Area: 93 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 420.1±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.01264
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-013  atm-m3/mole
   Group Method:   1.20E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -10.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7268
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0003  (months      )
   Biowin4 (Primary Survey Model) :   3.6660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6791
   Biowin6 (MITI Non-Linear Model):   0.1225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1467
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  5.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1033 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 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): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.773E+004
      Log Koc:  4.249 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.742E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.825  years  
  Kb Half-Life at pH 7:      38.252  years  

  Total Ka (acid-catalyzed) at 25 deg C :  3.346E+000  L/mol-sec
  Ka Half-Life at pH 7:      23.971  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.640 (BCF = 4365)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.553E+009  hours   (1.064E+008 days)
    Half-Life from Model Lake : 2.785E+010  hours   (1.16E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       7.78e-005       0.499        1000       
   Water     3.51            1.44e+003    1000       
   Soil      57.5            2.88e+003    1000       
   Sediment  39              1.3e+004     0          
     Persistence Time: 4.54e+003 hr




                    

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