ChemSpider 2D Image | (2Z,7Z)-4-Isopropyl-1,7-dimethyl-2,7-cyclodecadien-1-ol | C15H26O

(2Z,7Z)-4-Isopropyl-1,7-dimethyl-2,7-cyclodecadien-1-ol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID4519042
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,7Z)-1,7-dimethyl-4-(propan-2-yl)cyclodeca-2,7-dien-1-ol
(2Z,7Z)-4-Isopropyl-1,7-dimethyl-2,7-cyclodecadien-1-ol [ACD/IUPAC Name]
(2Z,7Z)-4-Isopropyl-1,7-dimethyl-2,7-cyclodecadien-1-ol [German] [ACD/IUPAC Name]
(2Z,7Z)-4-Isopropyl-1,7-diméthyl-2,7-cyclodécadién-1-ol [French] [ACD/IUPAC Name]
2,7-Cyclodecadien-1-ol, 1,7-dimethyl-4-(1-methylethyl)-, (2Z,7Z)- [ACD/Index Name]
1-hydroxy-1,7-dimethyl-4-isopropyl-2,7-cyclodecadiene
2,7-CYCLODECADIEN-1-OL, 1,7-DIMETHYL-4-(1-METHYLETHYL)- [ACD/Index Name]
4-Isopropyl-1,7-dimethyl-2,7-cyclodecadien-1-ol [ACD/IUPAC Name]
Germacren D-4-ol
Germacrene D-4-ol

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

  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1660 (estimated with error: 41) NIST Spectra mainlib_141062
    • Retention Index (Normal Alkane):

      1576 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 72120504; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bos, R.; Woerdenbag, H.J.; Kayser, O.; Quax, W.J.; Ruslan, K.; Elfami, Essential oil constituents of Piper cubeba L. fils. from Indonesia, J. Essent. Oil Res., 19(1), 2007, 14-17., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 290 C; CAS no: 72120504; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Elfami, R.B.; Komar, R.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential oil constituents of Piper cubeba from Indonesia, 2006., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 290 C; CAS no: 72120504; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Elfami; Bos, R.; Ruslan, K.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential Oil Constituents of Piper cubeba from Indonesia, 2007, 53-60.) NIST Spectra nist ri
      2069 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 1 0C/min -> 220 0C (10 min) ^ 1 0C/min -> 240 0C; CAS no: 72120504; Active phase: Innowax FSC; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Benirci, B.; Baser, K.H.C., Micromorphology of glandular trichomes of Nepeta congesta Fisch. & Mey. var. congesta (LAmiaceae) and chemical analysis of the essential oils, South African J. Botany, 73, 2007, 29-34.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 308.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.7±6.0 kJ/mol
Flash Point: 131.3±20.1 °C
Index of Refraction: 1.474
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2044.69
ACD/KOC (pH 5.5): 8153.50
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2044.69
ACD/KOC (pH 7.4): 8153.50
Polar Surface Area: 20 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 249.5±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):  300.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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:
       Vinyl/Allyl Alcohols

 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]:  8.298E-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)    :   0.1791
   Biowin6 (MITI Non-Linear Model):   0.0682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6435
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 8.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  3.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.00264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.8248 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1101
      Log Koc:  3.042 

 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       0.0141          0.45         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




                    

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