Found 1 result

Search term: 7-epi-ent-eudesmane-5,11-diol (Found by synonym)

ChemSpider 2D Image | (3R,4aS,5S,8aS)-3-(2-Hydroxy-2-propanyl)-5,8a-dimethyloctahydro-4a(2H)-naphthalenol | C15H28O2

(3R,4aS,5S,8aS)-3-(2-Hydroxy-2-propanyl)-5,8a-dimethyloctahydro-4a(2H)-naphthalenol

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID9130913
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3R,4aS,5S,8aS)-3-(2-Hydroxy-2-propanyl)-5,8a-diméthyloctahydro-4a(2H)-naphtalénol [French] [ACD/IUPAC Name]
(3R,4aS,5S,8aS)-3-(2-Hydroxy-2-propanyl)-5,8a-dimethyloctahydro-4a(2H)-naphthalenol [ACD/IUPAC Name]
(3R,4aS,5S,8aS)-3-(2-Hydroxy-2-propanyl)-5,8a-dimethyloctahydro-4a(2H)-naphthalinol [German] [ACD/IUPAC Name]
2-Naphthalenemethanol, decahydro-8a-hydroxy-α,α,4a,8-tetramethyl-, (2R,4aS,8S,8aS)- [ACD/Index Name]
(3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyloctahydronaphthalen-4a(2H)-ol
7-epi-ent-eudesmane-5,11-diol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 313.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.4±6.0 kJ/mol
Flash Point: 135.3±13.6 °C
Index of Refraction: 1.516
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.75
ACD/KOC (pH 5.5): 1069.66
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.75
ACD/KOC (pH 7.4): 1069.66
Polar Surface Area: 40 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 232.2±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-006  (Modified Grain method)
    Subcooled liquid VP: 1.81E-005 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):  15.33
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  593.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-006  atm-m3/mole
   Group Method:   1.31E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.325E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -4.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0813
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0316  (months      )
   Biowin4 (Primary Survey Model) :   3.0406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3447
   Biowin6 (MITI Non-Linear Model):   0.1214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1261
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 8.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  3.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.00299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2996 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.19
      Log Koc:  1.674 

 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 = 2.222 (BCF = 166.9)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      900.4  hours   (37.51 days)
    Half-Life from Model Lake :       9952  hours   (414.7 days)

 Removal In Wastewater Treatment:
    Total removal:              21.88  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           7.71         1000       
   Water     13.6            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  2.48            1.3e+004     0          
     Persistence Time: 1.68e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement