ChemSpider 2D Image | a-Santalol | C15H24O

a-Santalol

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID16736011
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres


More details:






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

(2Z)-5-[(1R,3S,4S)-2,3-Dimethyltricyclo[2.2.1.02,6]hept-3-yl]-2-methyl-2-penten-1-ol [ACD/IUPAC Name]
(2Z)-5-[(1R,3S,4S)-2,3-Dimethyltricyclo[2.2.1.02,6]hept-3-yl]-2-methyl-2-penten-1-ol [German] [ACD/IUPAC Name]
(2Z)-5-[(1R,3S,4S)-2,3-Diméthyltricyclo[2.2.1.02,6]hept-3-yl]-2-méthyl-2-pentén-1-ol [French] [ACD/IUPAC Name]
(2Z)-5-[(1R,3S,4S)-2,3-Dimethyltricyclo[2.2.1.02,6]hept-3-yl]-2-methylpent-2-en-1-ol
115-71-9 [RN]
204-102-8 [EINECS]
2-Penten-1-ol, 5-[(1R,3S,4S)-2,3-dimethyltricyclo[2.2.1.02,6]hept-3-yl]-2-methyl-, (2Z)- [ACD/Index Name]
5-(2,3-Dimethyltricyclo[2.2.1.02,6]hept-3-yl)-2-methyl-2-penten-1-ol
a-Santalol
α-Santalol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 299.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.6±6.0 kJ/mol
Flash Point: 138.6±8.3 °C
Index of Refraction: 1.538
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1941.06
ACD/KOC (pH 5.5): 7855.52
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1941.06
ACD/KOC (pH 7.4): 7855.52
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 213.9±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-005  (Modified Grain method)
    BP  (exp database):  301.5 deg C
    Subcooled liquid VP: 0.000123 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):  6.414
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0731 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 :   1.27E-005  atm-m3/mole
   Group Method:   1.04E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -3.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4335
   Biowin2 (Non-Linear Model)     :   0.0795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5854
   Biowin6 (MITI Non-Linear Model):   0.3604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0556
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 8.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  4.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.00344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.3790 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.332 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1293
      Log Koc:  3.112 

 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 = 3.121 (BCF = 1321)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      837.2  hours   (34.88 days)
    Half-Life from Model Lake :       9258  hours   (385.7 days)

 Removal In Wastewater Treatment:
    Total removal:              76.40  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.72  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0179          0.516        1000       
   Water     12.1            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  25.3            8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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