ChemSpider 2D Image | (7R,8S)-2,7,11-Trimethyl-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0~4,8~]tetradec-1(13)-en-9-yl 2-methylpropanoate | C19H26O6

(7R,8S)-2,7,11-Trimethyl-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl 2-methylpropanoate

  • Molecular FormulaC19H26O6
  • Average mass350.406 Da
  • Monoisotopic mass350.172943 Da
  • ChemSpider ID167572

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(7R,8S)-2,7,11-Trimethyl-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl 2-methylpropanoate [ACD/IUPAC Name]
(7R,8S)-2,7,11-Trimethyl-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (7R,8S)-2,7,11-triméthyl-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tétradéc-1(13)-én-9-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (3R,3aS)-2,3,3a,4,5,6,7,10,11,11a-decahydro-3,6,10-trimethyl-2,7-dioxo-6,9-epoxycyclodeca[b]furan-4-yl ester [ACD/Index Name]
(3R-(3R*,3AS*,4S*,6R*,10S*,11AR*))-2-Methylpropanoic acid 2,3,3a,4,5,6,7,10,11,11a-decahydro-3,6,10- trimethyl-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester
28644-87-3 [RN]
Zexbrevin A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 514.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 225.8±30.2 °C
Index of Refraction: 1.523
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.29
ACD/KOC (pH 5.5): 380.81
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.29
ACD/KOC (pH 7.4): 380.81
Polar Surface Area: 79 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 291.3±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  42.73
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.417 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -8.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4046
   Biowin2 (Non-Linear Model)     :   0.6425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6032
   Biowin6 (MITI Non-Linear Model):   0.1517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4836
 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):  5.24E-005 Pa (3.93E-007 mm Hg)
  Log Koa (Koawin est  ): 10.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.674 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2390 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.99
      Log Koc:  1.672 

 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 = 1.246 (BCF = 17.64)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.524E+006  hours   (2.718E+005 days)
    Half-Life from Model Lake : 7.117E+007  hours   (2.965E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.00474         1.46         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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