ChemSpider 2D Image | (1R,8R,9R,10R)-8-Allyl-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-2,4-dioxatricyclo[6.2.1.0~1,5~]undec-5-en-7-one | C21H22O6

(1R,8R,9R,10R)-8-Allyl-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID171057

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,8R,9R,10R)-8-Allyl-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-on [German] [ACD/IUPAC Name]
(1R,8R,9R,10R)-8-Allyl-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one [ACD/IUPAC Name]
(1R,8R,9R,10R)-8-Allyl-9-(7-méthoxy-1,3-benzodioxol-5-yl)-10-méthyl-2,4-dioxatricyclo[6.2.1.01,5]undéc-5-én-7-one [French] [ACD/IUPAC Name]
3a,6-Methano-3aH-cyclohepta[d]-1,3-dioxol-7(4H)-one, 5,6-dihydro-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-6-(2-propen-1-yl)-, (3aR,4R,5R,6R)- [ACD/Index Name]
149990-50-1 [RN]
Ocobullenone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 510.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 224.0±30.2 °C
Index of Refraction: 1.612
Molar Refractivity: 96.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.11
ACD/KOC (pH 5.5): 407.63
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.11
ACD/KOC (pH 7.4): 407.63
Polar Surface Area: 63 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 276.9±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-008  (Modified Grain method)
    Subcooled liquid VP: 9.45E-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):  181.9
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  463.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.448E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -9.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5266
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8906  (months      )
   Biowin4 (Primary Survey Model) :   2.9355  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0419
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3660
 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):  0.000126 Pa (9.45E-007 mm Hg)
  Log Koa (Koawin est  ): 10.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.0123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.462 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.496 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 534.9663 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.396 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.775002 E-17 cm3/molecule-sec
      Half-Life =     0.035 Days (at 7E11 mol/cm3)
      Half-Life =     50.351 Min
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.570 (BCF = 3.714)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.169E+007  hours   (2.154E+006 days)
    Half-Life from Model Lake : 5.639E+008  hours   (2.35E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.000401        0.305        1000       
   Water     31.4            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

Click to predict properties on the Chemicalize site


Advertisement