ChemSpider 2D Image | 4,5,6,7,7-Pentamethyl-3-octanol | C13H28O

4,5,6,7,7-Pentamethyl-3-octanol

  • Molecular FormulaC13H28O
  • Average mass200.361 Da
  • Monoisotopic mass200.214020 Da
  • ChemSpider ID101636

More details:






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

307-786-7 [EINECS]
3-Octanol, 4,5,6,7,7-pentamethyl- [ACD/Index Name]
4,5,6,7,7-Pentamethyl-3-octanol [ACD/IUPAC Name]
4,5,6,7,7-Pentamethyl-3-octanol [German] [ACD/IUPAC Name]
4,5,6,7,7-Pentaméthyl-3-octanol [French] [ACD/IUPAC Name]
97752-24-4 [RN]
4,5,6,7,7-pentamethyloctan-3-ol
octan-3-ol, 4,5,6,7,7-pentamethyl-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 227.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.9±6.0 kJ/mol
Flash Point: 93.0±8.6 °C
Index of Refraction: 1.438
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1163.22
ACD/KOC (pH 5.5): 5445.02
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1163.22
ACD/KOC (pH 7.4): 5445.02
Polar Surface Area: 20 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 242.2±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0158  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.05
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-004  atm-m3/mole
   Group Method:   7.56E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.145E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -2.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6270
   Biowin2 (Non-Linear Model)     :   0.3913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1944
   Biowin6 (MITI Non-Linear Model):   0.1559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5598
 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):  1.95 Pa (0.0146 mm Hg)
  Log Koa (Koawin est  ): 7.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  3.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-005 
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.000272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5375 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  255.8
      Log Koc:  2.408 

 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 = 3.039 (BCF = 1094)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.919  hours
    Half-Life from Model Lake :      205.1  hours   (8.545 days)

 Removal In Wastewater Treatment:
    Total removal:              73.46  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    71.39  percent
    Total to Air:                1.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.529           11.9         1000       
   Water     10.1            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  17.1            8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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