ChemSpider 2D Image | (2S,3S)-2,3,6-Trimethyl-5-hepten-1-ol | C10H20O

(2S,3S)-2,3,6-Trimethyl-5-hepten-1-ol

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID9655394

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2S,3S)-2,3,6-Trimethyl-5-hepten-1-ol [ACD/IUPAC Name]
(2S,3S)-2,3,6-Trimethyl-5-hepten-1-ol [German] [ACD/IUPAC Name]
(2S,3S)-2,3,6-Triméthyl-5-heptén-1-ol [French] [ACD/IUPAC Name]
131479-19-1 [RN]
142795-59-3 [RN]
5-Hepten-1-ol, 2,3,6-trimethyl-, (2S,3S)- [ACD/Index Name]
()-lasiol
Lasiol
LASIOL, (-)-

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

53H23A2TIH [DBID]
6ZS128OK2I [DBID]
UNII:53H23A2TIH [DBID]
UNII:6ZS128OK2I [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 219.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.1±6.0 kJ/mol
Flash Point: 98.6±14.8 °C
Index of Refraction: 1.449
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.44
ACD/KOC (pH 5.5): 1793.05
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.44
ACD/KOC (pH 7.4): 1793.05
Polar Surface Area: 20 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 185.3±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0264  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  244.8
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  792.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-005  atm-m3/mole
   Group Method:   2.56E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -2.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8319
   Biowin2 (Non-Linear Model)     :   0.8707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4137
   Biowin6 (MITI Non-Linear Model):   0.4462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2973
 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):  3.21 Pa (0.0241 mm Hg)
  Log Koa (Koawin est  ): 6.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-007 
       Octanol/air (Koa) model:  3.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.37E-005 
       Mackay model           :  7.47E-005 
       Octanol/air (Koa) model:  2.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6863 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.301 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): 5.42E-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 = 1.981 (BCF = 95.72)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.16  hours
    Half-Life from Model Lake :      259.3  hours   (10.8 days)

 Removal In Wastewater Treatment:
    Total removal:              15.01  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.23  percent
    Total to Air:                2.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0635          0.513        1000       
   Water     22.3            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.949           3.24e+003    0          
     Persistence Time: 443 hr

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