ChemSpider 2D Image | Tetrahydrolavandulol | C10H22O

Tetrahydrolavandulol

  • Molecular FormulaC10H22O
  • Average mass158.281 Da
  • Monoisotopic mass158.167068 Da
  • ChemSpider ID149134
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-Isopropyl-5-methyl-1-hexanol [ACD/IUPAC Name]
(2R)-2-Isopropyl-5-methyl-1-hexanol [German] [ACD/IUPAC Name]
(2R)-2-Isopropyl-5-méthyl-1-hexanol [French] [ACD/IUPAC Name]
(2R)-2-Isopropyl-5-methylhexan-1-ol
1-Hexanol, 5-methyl-2-(1-methylethyl)-, (2R)- [ACD/Index Name]
255-573-1 [EINECS]
41884-28-0 [RN]
Tetrahydrolavandulol
(R)-2-isopropyl-5-methylhexanol
1-HEXANOL,5-METHYL-2-(1-METHYLETHYL)-, (2R)-
  • Gas Chromatography
    • Retention Index (Kovats):

      1145.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 41884280; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1123 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 41884280; Active phase: Apiezon L; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
      1600 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 41884280; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1150 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 240 C; End T: 320 C; Start time: 1 min; CAS no: 41884280; Active phase: VF-5MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kowalski, R., Antimicrobial activity of essential oils and extracts of rosinweed (Silphoum trifoliatum and Silphium integrifolium) plants used by the American Indians, Flav. Fragr. J., 23, 2008, 426-433.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 211.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.0±6.0 kJ/mol
Flash Point: 79.9±8.6 °C
Index of Refraction: 1.431
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.11
ACD/KOC (pH 5.5): 1701.85
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.11
ACD/KOC (pH 7.4): 1701.85
Polar Surface Area: 20 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 192.2±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0378  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  211 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  202.7
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  369.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-005  atm-m3/mole
   Group Method:   1.34E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.884E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -2.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8309
   Biowin2 (Non-Linear Model)     :   0.8675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4003
   Biowin6 (MITI Non-Linear Model):   0.5068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2310
 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):  4.57 Pa (0.0343 mm Hg)
  Log Koa (Koawin est  ): 6.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-007 
       Octanol/air (Koa) model:  4.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.37E-005 
       Mackay model           :  5.25E-005 
       Octanol/air (Koa) model:  3.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0386 E-12 cm3/molecule-sec
      Half-Life =     0.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.81E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.45
      Log Koc:  1.802 

 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 = 2.047 (BCF = 111.3)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.75  hours
    Half-Life from Model Lake :      266.4  hours   (11.1 days)

 Removal In Wastewater Treatment:
    Total removal:              16.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.34  percent
    Total to Air:                2.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            16           1000       
   Water     22              360          1000       
   Soil      75.3            720          1000       
   Sediment  1.13            3.24e+003    0          
     Persistence Time: 454 hr




                    

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