ChemSpider 2D Image | germacradienol | C15H26O

germacradienol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID17600421
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2,7-Cyclodecadiene-1-methanol, α,α,4,8-tetramethyl-, (1R,2E,4S,7E)- [ACD/Index Name]
2-[(1R,2E,4S,7E)-4,8-Dimethyl-2,7-cyclodecadien-1-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[(1R,2E,4S,7E)-4,8-Dimethyl-2,7-cyclodecadien-1-yl]-2-propanol [ACD/IUPAC Name]
2-[(1R,2E,4S,7E)-4,8-Diméthyl-2,7-cyclodécadién-1-yl]-2-propanol [French] [ACD/IUPAC Name]
germacradienol
(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol
(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol; 2-[(1R,2E,4S,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-ol
(4S,7R)-germacra-1(10)E,5E-diene-11-ol
2-[(1R,2E,4S,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-ol
More...

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

nchembio.2007.29-comp3 [DBID]
  • Miscellaneous
    • Chemical Class:

      A germacrane sesquiterpenoid obtained from germacrane by hydroxylation at C(11) together with dehydrogenation across the C(1)<bond>1</bond>C(10) and C(5)<bond>1</bond>C(6) bonds. ChEBI CHEBI:46734
    • Compound Source:

      geosmin biosynthesis PlantCyc CPD-10159
      Marchantia polymorpha PlantCyc CPD-10159
    • Bio Activity:

      (1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol -> (8S,9S,10S)-8,10-dimethyl-1-octalin + acetone PlantCyc CPD-10159
      (2E,6E)-farnesyl diphosphate + H2O -> (1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol + diphosphate PlantCyc CPD-10159

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

Density: 0.9±0.1 g/cm3
Boiling Point: 311.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.1±6.0 kJ/mol
Flash Point: 111.7±21.1 °C
Index of Refraction: 1.472
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1488.68
ACD/KOC (pH 5.5): 6496.66
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1488.68
ACD/KOC (pH 7.4): 6496.66
Polar Surface Area: 20 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 249.2±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000116 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):  2.179
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.788E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -2.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.130
      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)    :   0.2422
   Biowin6 (MITI Non-Linear Model):   0.0663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4382
 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):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 8.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  3.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.00264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.3544 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0111 (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 = 3.534 (BCF = 3420)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.76  hours
    Half-Life from Model Lake :      307.9  hours   (12.83 days)

 Removal In Wastewater Treatment:
    Total removal:              88.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.40  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0108          0.343        1000       
   Water     6.78            900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  43.3            8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement