ChemSpider 2D Image | (3R)-2,2-Dimethyl-3-hexanol | C8H18O

(3R)-2,2-Dimethyl-3-hexanol

  • Molecular FormulaC8H18O
  • Average mass130.228 Da
  • Monoisotopic mass130.135757 Da
  • ChemSpider ID5369432
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-2,2-Dimethyl-3-hexanol [ACD/IUPAC Name]
(3R)-2,2-Dimethyl-3-hexanol [German] [ACD/IUPAC Name]
(3R)-2,2-Diméthyl-3-hexanol [French] [ACD/IUPAC Name]
3-Hexanol, 2,2-dimethyl-, (3R)- [ACD/Index Name]
4209-90-9 [RN]

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

ZINC02164144 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 157.9±8.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.0±6.0 kJ/mol
Flash Point: 56.6±8.2 °C
Index of Refraction: 1.425
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.95
ACD/KOC (pH 5.5): 424.71
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.95
ACD/KOC (pH 7.4): 424.71
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 158.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.964  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  156 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1716
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3163.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-005  atm-m3/mole
   Group Method:   7.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.626E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -2.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6603
   Biowin2 (Non-Linear Model)     :   0.6351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8592  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6033
   Biowin6 (MITI Non-Linear Model):   0.7323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2025
 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):  115 Pa (0.862 mm Hg)
  Log Koa (Koawin est  ): 5.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-008 
       Octanol/air (Koa) model:  8.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.43E-007 
       Mackay model           :  2.09E-006 
       Octanol/air (Koa) model:  6.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6436 E-12 cm3/molecule-sec
      Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.64
      Log Koc:  1.221 

 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 = 1.318 (BCF = 20.8)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.72  hours
    Half-Life from Model Lake :      343.5  hours   (14.31 days)

 Removal In Wastewater Treatment:
    Total removal:               5.09  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.83            18.8         1000       
   Water     25.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.216           3.24e+003    0          
     Persistence Time: 435 hr




                    

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