ChemSpider 2D Image | 2,6-Dimethylhept-6-en-1-ol | C9H18O

2,6-Dimethylhept-6-en-1-ol

  • Molecular FormulaC9H18O
  • Average mass142.239 Da
  • Monoisotopic mass142.135757 Da
  • ChemSpider ID148508

More details:

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

(±)-2,6-dimethylhept-6-en-1-ol
2,6-Dimethyl-6-hepten-1-ol
2,6-Dimethyl-6-hepten-1-ol [German] [ACD/IUPAC Name]
2,6-Diméthyl-6-heptén-1-ol [French] [ACD/IUPAC Name]
2,6-Dimethylhept-6-en-1-ol [ACD/IUPAC Name]
36806-46-9 [RN]
40326-01-0 [RN]
6-Hepten-1-ol, 2,6-dimethyl- [ACD/Index Name]
6-Hepten-1-ol, 2,6-dimethyl-, (±)-
7286662 [Beilstein]
More...

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

69EAF1ZB1U [DBID]
UNII:69EAF1ZB1U [DBID]
FEMA No. 3663 [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: 191.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.8±6.0 kJ/mol
Flash Point: 68.3±15.0 °C
Index of Refraction: 1.440
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.34
ACD/KOC (pH 5.5): 516.75
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.34
ACD/KOC (pH 7.4): 516.75
Polar Surface Area: 20 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 169.9±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0668  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  549
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  693.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-005  atm-m3/mole
   Group Method:   2.18E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.277E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -2.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8386
   Biowin2 (Non-Linear Model)     :   0.8915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0448  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7720  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6103
   Biowin6 (MITI Non-Linear Model):   0.7572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6008
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8 Pa (0.06 mm Hg)
  Log Koa (Koawin est  ): 5.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-007 
       Octanol/air (Koa) model:  2.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  1.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7741 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.045 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.38
      Log Koc:  1.584 

 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 = 1.720 (BCF = 52.48)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.51  hours
    Half-Life from Model Lake :      323.7  hours   (13.49 days)

 Removal In Wastewater Treatment:
    Total removal:               8.82  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.86  percent
    Total to Air:                1.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.398           3.47         1000       
   Water     23.6            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.513           3.24e+003    0          
     Persistence Time: 444 hr

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