ChemSpider 2D Image | tert-Octyl alcohol | C8H18O

tert-Octyl alcohol

  • Molecular FormulaC8H18O
  • Average mass130.228 Da
  • Monoisotopic mass130.135757 Da
  • ChemSpider ID85479

More details:

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

2,4,4-Trimethyl-2-pentanol [ACD/IUPAC Name]
2,4,4-Trimethyl-2-pentanol [German] [ACD/IUPAC Name]
2,4,4-Triméthyl-2-pentanol [French] [ACD/IUPAC Name]
2,4,4-Trimethylpentan-2-ol
2-hydroxy-2,4,4-trimethylpentane
2-Pentanol, 2,4,4-trimethyl- [ACD/Index Name]
690-37-9 [RN]
tert-Octyl alcohol
[690-37-9] [RN]
MFCD00101611

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

AI3-24907 [DBID]
NSC 904 [DBID]
NSC904 [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: 145.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.5±6.0 kJ/mol
Flash Point: 46.2±8.6 °C
Index of Refraction: 1.427
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.72
ACD/KOC (pH 5.5): 335.69
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.72
ACD/KOC (pH 7.4): 335.69
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 158.2±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1847
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4646.2 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:   4.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.985E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -2.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3177
   Biowin2 (Non-Linear Model)     :   0.0922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5114
   Biowin6 (MITI Non-Linear Model):   0.5226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2042
 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):  257 Pa (1.93 mm Hg)
  Log Koa (Koawin est  ): 5.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-008 
       Octanol/air (Koa) model:  7.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-007 
       Mackay model           :  9.33E-007 
       Octanol/air (Koa) model:  5.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0410 E-12 cm3/molecule-sec
      Half-Life =     1.771 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.9
      Log Koc:  1.075 

 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 = 1.289 (BCF = 19.46)
       log Kow used: 2.58 (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:               4.95  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.20  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       1.75            42.5         1000       
   Water     21              900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 886 hr

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