ChemSpider 2D Image | (2R,3R,3aR,6E,10E,11aR)-3,5',5',6,10-Pentamethyl-3a,4,5,8,9,11a-hexahydro-3H,5'H-spiro[cyclodeca[b]furan-2,2'-furan] | C20H30O2

(2R,3R,3aR,6E,10E,11aR)-3,5',5',6,10-Pentamethyl-3a,4,5,8,9,11a-hexahydro-3H,5'H-spiro[cyclodeca[b]furan-2,2'-furan]

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID4948088
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2R,3R,3aR,6E,10E,11aR)-3,5',5',6,10-Pentamethyl-3a,4,5,8,9,11a-hexahydro-3H,5'H-spiro[cyclodeca[b]furan-2,2'-furan] [ACD/IUPAC Name]
Spiro[cyclodeca[b]furan-2(3H),2'(5'H)-furan], 3a,4,5,8,9,11a-hexahydro-3,5',5',6,10-pentamethyl-, (2R,3R,3aR,6E,10E,11aR)- [ACD/Index Name]
114763-51-8 [RN]
3,7,11-Trimethyl-13-oxabicyclo(8.3.0)trideca-2,6-diene-12-spiro-2'-(5',5'-dimethyltetrahydrofuran)
asperketal B
Spiro(cyclodeca(b)furan-2(3H),2'(5'H)-furan), 3a,4,5,8,9,11a-hexahydro-3,5',5',6,10-pentamethyl-, (2R*,3R*,3aR*,6E,10E,11aR*)-
Spiro[cyclodeca[b]furan-2(3H),2'(5'H)-furan],3a,4,5,8,9,11a-hexahydro-3,5',5',6,10-pentamethyl-,(2R,3R,3aR,6E,10E,11aR)-rel- (9CI)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 391.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 210.6±23.5 °C
Index of Refraction: 1.529
Molar Refractivity: 91.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5400.61
ACD/KOC (pH 5.5): 16340.86
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5400.61
ACD/KOC (pH 7.4): 16340.86
Polar Surface Area: 18 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 295.8±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  0.008368
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15909 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 :   6.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.990E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -2.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4590
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0892  (months      )
   Biowin4 (Primary Survey Model) :   3.0850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0935
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4005
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 9.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  0.00149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.4221 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.175003 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.150 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3788
      Log Koc:  3.578 

 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 = 4.531 (BCF = 3.394e+004)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.71  hours
    Half-Life from Model Lake :        339  hours   (14.13 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00257         0.243        1000       
   Water     1.51            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.56e+003 hr




                    

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