ChemSpider 2D Image | cadinan-4(11)-ene-1,5,12-triol | C15H26O3

cadinan-4(11)-ene-1,5,12-triol

  • Molecular FormulaC15H26O3
  • Average mass254.365 Da
  • Monoisotopic mass254.188202 Da
  • ChemSpider ID10208623

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,4aR,5R,8R,8aR)-8-(2-Hydroxy-2-propanyl)-5-méthyl-2-méthylèneoctahydro-1,4a(2H)-naphtalènediol [French] [ACD/IUPAC Name]
(1R,4aR,5R,8R,8aR)-8-(2-Hydroxy-2-propanyl)-5-methyl-2-methyleneoctahydro-1,4a(2H)-naphthalenediol [ACD/IUPAC Name]
(1R,4aR,5R,8R,8aR)-8-(2-Hydroxy-2-propanyl)-5-methyl-2-methylenoctahydro-1,4a(2H)-naphthalindiol [German] [ACD/IUPAC Name]
1,4a(2H)-Naphthalenediol, octahydro-8-(1-hydroxy-1-methylethyl)-5-methyl-2-methylene-, (1R,4aR,5R,8R,8aR)- [ACD/Index Name]
cadinan-4(11)-ene-1,5,12-triol
(+)-(1R,5R,6R,7R,10R)-cadinan-4(11)-ene-1,5,12-triol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462749/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 392.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.2±6.0 kJ/mol
Flash Point: 181.0±22.5 °C
Index of Refraction: 1.536
Molar Refractivity: 71.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.25
ACD/KOC (pH 5.5): 267.21
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.25
ACD/KOC (pH 7.4): 267.21
Polar Surface Area: 61 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 229.3±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-008  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  287.4
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.543E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -5.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4173
   Biowin2 (Non-Linear Model)     :   0.0506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3941
   Biowin6 (MITI Non-Linear Model):   0.0778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4076
 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):  6.72E-005 Pa (5.04E-007 mm Hg)
  Log Koa (Koawin est  ): 8.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.00239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.0868 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.270 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): 0.699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.58
      Log Koc:  1.932 

 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 = 1.005 (BCF = 10.12)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.873E+004  hours   (1197 days)
    Half-Life from Model Lake : 3.136E+005  hours   (1.307E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0992          2.29         1000       
   Water     25.5            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 954 hr

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