ChemSpider 2D Image | 4-(Allyloxy)-7-(benzyloxy)hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol | C22H30O6

4-(Allyloxy)-7-(benzyloxy)hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol

  • Molecular FormulaC22H30O6
  • Average mass390.470 Da
  • Monoisotopic mass390.204254 Da
  • ChemSpider ID3304220

More details:

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

4-(Allyloxy)-7-(benzyloxy)hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol [ACD/IUPAC Name]
4-(Allyloxy)-7-(benzyloxy)hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol [German] [ACD/IUPAC Name]
4-(Allyloxy)-7-(benzyloxy)hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol [French] [ACD/IUPAC Name]
Spiro[1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol, hexahydro-4-(phenylmethoxy)-7-(2-propen-1-yloxy)- [ACD/Index Name]
(3aR,4S,5S,6S,7S,7aR)-4-phenylmethoxy-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
1251832-21-9 [RN]
4-phenylmethoxy-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
6-(allyloxy)-9-(benzyloxy)-spiro(2,4-dioxabicyclo[4.3.0]nonane-3,1'-cyclohexane)-7,8-diol
AC1N3MQA
AGN-PC-00HORN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-364/41885141 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 282.9±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 515.37
ACD/KOC (pH 5.5): 3040.45
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 515.37
ACD/KOC (pH 7.4): 3040.44
Polar Surface Area: 77 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 313.8±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-013  (Modified Grain method)
    Subcooled liquid VP: 8.08E-011 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):  1.645
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.689E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5662
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1729
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0859
 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):  1.08E-008 Pa (8.08E-011 mm Hg)
  Log Koa (Koawin est  ): 17.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  278 
       Octanol/air (Koa) model:  4.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.3699 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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 = 2.301 (BCF = 200.1)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+012  hours   (4.464E+010 days)
    Half-Life from Model Lake : 1.169E+013  hours   (4.869E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.000119        1.76         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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