ChemSpider 2D Image | (+)-isoafricanol | C15H26O

(+)-isoafricanol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID9195677

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(+)-isoafricanol
(1aS,4aR,5R,7aS,7bR)-3,3,5,7b-Tetramethyldecahydro-4aH-cyclopropa[e]azulen-4a-ol [ACD/IUPAC Name]
(1aS,4aR,5R,7aS,7bR)-3,3,5,7b-Tetramethyldecahydro-4aH-cyclopropa[e]azulen-4a-ol [German] [ACD/IUPAC Name]
(1aS,4aR,5R,7aS,7bR)-3,3,5,7b-Tétraméthyldécahydro-4aH-cyclopropa[e]azulén-4a-ol [French] [ACD/IUPAC Name]
(1aS,4aR,5R,7aS,7bR)-Decahydro-3,3,5,7b-tetramethyl-4aH-cycloprop[e]azulen-4a-ol
104975-19-1 [RN]
4aH-Cycloprop[e]azulen-4a-ol, decahydro-3,3,5,7b-tetramethyl-, (1aS,4aR,5R,7aS,7bR)- [ACD/Index Name]
iso-Africanol
Isoafricanol
  • Miscellaneous

    • Chemical Class:

      A tricyclic sesquiterpene with formula C<smallsub>15</smallsub>H<smallsub>26</smallsub>O, that is isolated from <ital>Streptomyces violaceusniger</ital>, <ital>S. malaysiensis</ital> and <ital>Leptogr aphium lundbergii</ital>. ChEBI CHEBI:137522
      A tricyclic sesquiterpene with formula C15H26O, that is isolated from Streptomyces violaceusniger, S. malaysiensis and Leptogr; aphium lundbergii. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:137522
      A tricyclic sesquiterpene with formula C15H26O, that is isolated from Streptomyces violaceusniger, S. malaysiensis and Leptographium lundbergii. ChEBI CHEBI:137522

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.1±6.0 kJ/mol
Flash Point: 120.2±10.9 °C
Index of Refraction: 1.515
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1325.43
ACD/KOC (pH 5.5): 5978.35
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1325.43
ACD/KOC (pH 7.4): 5978.35
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 222.1±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000158  (Modified Grain method)
    Subcooled liquid VP: 0.000476 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):  11.16
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   1.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.142E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0899
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0714  (months      )
   Biowin4 (Primary Survey Model) :   3.0666  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3910
   Biowin6 (MITI Non-Linear Model):   0.1388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9666
 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):  0.0635 Pa (0.000476 mm Hg)
  Log Koa (Koawin est  ): 7.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-005 
       Octanol/air (Koa) model:  2.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.00184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7881 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  943.4
      Log Koc:  2.975 

 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 = 2.894 (BCF = 783.9)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      494.8  hours   (20.62 days)
    Half-Life from Model Lake :       5523  hours   (230.1 days)

 Removal In Wastewater Treatment:
    Total removal:              64.60  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.98  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.303           15.3         1000       
   Water     10.9            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  15.8            1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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