ChemSpider 2D Image | (6R,7aS)-6-Allyl-7a-(4-allyl-2-tert-butoxyphenoxy)-7,7a-dihydro-1,3-benzodioxol-5(6H)-one | C23H28O5

(6R,7aS)-6-Allyl-7a-(4-allyl-2-tert-butoxyphenoxy)-7,7a-dihydro-1,3-benzodioxol-5(6H)-one

  • Molecular FormulaC23H28O5
  • Average mass384.465 Da
  • Monoisotopic mass384.193665 Da
  • ChemSpider ID13082559

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,7aS)-6-Allyl-7a-(4-allyl-2-tert-butoxyphenoxy)-7,7a-dihydro-1,3-benzodioxol-5(6H)-one
(6R,7aS)-6-Allyl-7a-{4-allyl-2-[(2-methyl-2-propanyl)oxy]phenoxy}-7,7a-dihydro-1,3-benzodioxol-5(6H)-on [German] [ACD/IUPAC Name]
(6R,7aS)-6-Allyl-7a-{4-allyl-2-[(2-methyl-2-propanyl)oxy]phenoxy}-7,7a-dihydro-1,3-benzodioxol-5(6H)-one [ACD/IUPAC Name]
(6R,7aS)-6-Allyl-7a-{4-allyl-2-[(2-méthyl-2-propanyl)oxy]phénoxy}-7,7a-dihydro-1,3-benzodioxol-5(6H)-one [French] [ACD/IUPAC Name]
1,3-Benzodioxol-5(6H)-one, 7a-[2-(1,1-dimethylethoxy)-4-(2-propen-1-yl)phenoxy]-7,7a-dihydro-6-(2-propen-1-yl)-, (6R,7aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 219.7±30.2 °C
Index of Refraction: 1.554
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 716.73
ACD/KOC (pH 5.5): 3850.03
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 716.73
ACD/KOC (pH 7.4): 3850.03
Polar Surface Area: 54 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 335.9±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-009  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  0.1373
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003146 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 :   6.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -8.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1728
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6944  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3295
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7188
 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):  4.08E-005 Pa (3.06E-007 mm Hg)
  Log Koa (Koawin est  ): 13.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  14.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.6368 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.275000 E-17 cm3/molecule-sec
      Half-Life =     0.350 Days (at 7E11 mol/cm3)
      Half-Life =      8.398 Hrs
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  408.8
      Log Koc:  2.611 

 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 = 3.307 (BCF = 2028)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+007  hours   (7.292E+005 days)
    Half-Life from Model Lake : 1.909E+008  hours   (7.955E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.000399        1.01         1000       
   Water     2.61            4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  19.5            3.89e+004    0          
     Persistence Time: 9.72e+003 hr

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