ChemSpider 2D Image | 2-[(1R,3E,7E)-4,8-Dimethyl-3,7-cyclodecadien-1-yl]-2-propanol | C15H26O

2-[(1R,3E,7E)-4,8-Dimethyl-3,7-cyclodecadien-1-yl]-2-propanol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID9173822
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-[(1R,3E,7E)-4,8-Dimethyl-3,7-cyclodecadien-1-yl]-2-propanol [ACD/IUPAC Name]
2-[(1R,3E,7E)-4,8-Dimethyl-3,7-cyclodecadien-1-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[(1R,3E,7E)-4,8-Diméthyl-3,7-cyclodécadién-1-yl]-2-propanol [French] [ACD/IUPAC Name]
3,7-Cyclodecadiene-1-methanol, α,α,4,8-tetramethyl-, (1R,3E,7E)- [ACD/Index Name]
(+)-hedycaryol
(1E,4E,7R)-germacra-1(10),4-dien-11-ol
(2E,6E)-hedycaryol
2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol
  • Miscellaneous
    • Chemical Class:

      A germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. ChEBI CHEBI:138043

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

Density: 0.9±0.1 g/cm3
Boiling Point: 310.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.9±6.0 kJ/mol
Flash Point: 110.9±18.3 °C
Index of Refraction: 1.477
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2392.50
ACD/KOC (pH 5.5): 9123.84
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2392.50
ACD/KOC (pH 7.4): 9123.84
Polar Surface Area: 20 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 247.2±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-005  (Modified Grain method)
    Subcooled liquid VP: 9.59E-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):  1.688
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-005  atm-m3/mole
   Group Method:   4.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.760E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -2.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4577
   Biowin2 (Non-Linear Model)     :   0.1333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2433
   Biowin6 (MITI Non-Linear Model):   0.0905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5241
 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):  0.0128 Pa (9.59E-005 mm Hg)
  Log Koa (Koawin est  ): 8.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  3.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0084 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.00303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.4070 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   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): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1084
      Log Koc:  3.035 

 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 = 3.634 (BCF = 4305)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      180.4  hours   (7.518 days)
    Half-Life from Model Lake :       2093  hours   (87.22 days)

 Removal In Wastewater Treatment:
    Total removal:              89.72  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.95  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       0.00624         0.258        1000       
   Water     6.23            900          1000       
   Soil      43.1            1.8e+003     1000       
   Sediment  50.7            8.1e+003     0          
     Persistence Time: 2.01e+003 hr




                    

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