ChemSpider 2D Image | (2S,2'R)-2,2'-[(2R,2'S,2''S,5R,5'R,5''S)-2,2''-Dimethyldodecahydro-2,2':5',2''-terfuran-5,5''-diyl]bis(6-methyl-5-hepten-2-ol) | C30H52O5

(2S,2'R)-2,2'-[(2R,2'S,2''S,5R,5'R,5''S)-2,2''-Dimethyldodecahydro-2,2':5',2''-terfuran-5,5''-diyl]bis(6-methyl-5-hepten-2-ol)

  • Molecular FormulaC30H52O5
  • Average mass492.731 Da
  • Monoisotopic mass492.381470 Da
  • ChemSpider ID161192

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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(2S,2'R)-2,2'-[(2R,2'S,2''S,5R,5'R,5''S)-2,2''-Dimethyldodecahydro-2,2':5',2''-terfuran-5,5''-diyl]bis(6-methyl-5-hepten-2-ol) [ACD/IUPAC Name]
(2S,2'R)-2,2'-[(2R,2'S,2''S,5R,5'R,5''S)-2,2''-Dimethyldodecahydro-2,2':5',2''-terfuran-5,5''-diyl]bis(6-methyl-5-hepten-2-ol) [German] [ACD/IUPAC Name]
(2S,2'R)-2,2'-[(2R,2'S,2''S,5R,5'R,5''S)-2,2''-Diméthyldodécahydro-2,2':5',2''-terfurane-5,5''-diyl]bis(6-méthyl-5-heptén-2-ol) [French] [ACD/IUPAC Name]
[2,2':5',2''-Terfuran]-5,5''-dimethanol, dodecahydro-α5,α5'',2,2''-tetramethyl-α,α'-bis(4-methyl-3-penten-1-yl)-, (α5R,α5''S,2S,2'R,2''R,5S,5'S,5''R)- [ACD/Index Name]
96304-92-6 [RN]
Teurilene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 593.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.6±6.0 kJ/mol
Flash Point: 313.0±25.9 °C
Index of Refraction: 1.516
Molar Refractivity: 141.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38845.67
ACD/KOC (pH 5.5): 67086.46
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38845.67
ACD/KOC (pH 7.4): 67086.46
Polar Surface Area: 68 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 469.8±3.0 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) =  7.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-014  (Modified Grain method)
    Subcooled liquid VP: 6.24E-012 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):  0.0003908
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4152 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-012  atm-m3/mole
   Group Method:   8.68E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.051E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.39  (KowWin est)
  Log Kaw used:  -9.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2648
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2358  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4938  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0974
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5145
 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):  8.32E-010 Pa (6.24E-012 mm Hg)
  Log Koa (Koawin est  ): 17.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+003 
       Octanol/air (Koa) model:  5.07E+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 = 332.4120 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.167 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  244.7
      Log Koc:  2.389 

 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 = 4.278 (BCF = 1.897e+004)
       log Kow used: 7.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.466E+008  hours   (1.861E+007 days)
    Half-Life from Model Lake : 4.872E+009  hours   (2.03E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00102         0.226        1000       
   Water     0.79            4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.5            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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