ChemSpider 2D Image | 8-Methoxy-1-octanol | C9H20O2

8-Methoxy-1-octanol

  • Molecular FormulaC9H20O2
  • Average mass160.254 Da
  • Monoisotopic mass160.146332 Da
  • ChemSpider ID11428775

More details:

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

1-Octanol, 8-methoxy- [ACD/Index Name]
8-Methoxy-1-octanol [ACD/IUPAC Name]
8-Methoxy-1-octanol [German] [ACD/IUPAC Name]
8-Méthoxy-1-octanol [French] [ACD/IUPAC Name]
51308-90-8 [RN]
8-Methoxy -1-octanol
8-Methoxyoctan-1-ol
8-Methoxyoctanol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 236.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.0±6.0 kJ/mol
Flash Point: 65.1±6.3 °C
Index of Refraction: 1.433
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.05
ACD/KOC (pH 5.5): 378.50
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.05
ACD/KOC (pH 7.4): 378.50
Polar Surface Area: 29 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 181.0±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00645  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4000
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5157.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-007  atm-m3/mole
   Group Method:   6.14E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -5.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4826
   Biowin2 (Non-Linear Model)     :   0.1710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9963  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7937
   Biowin6 (MITI Non-Linear Model):   0.9048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8399
 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):  0.816 Pa (0.00612 mm Hg)
  Log Koa (Koawin est  ): 7.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-006 
       Octanol/air (Koa) model:  2.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000133 
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.00023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0844 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.871 (BCF = 7.425)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.207E+004  hours   (503 days)
    Half-Life from Model Lake : 1.318E+005  hours   (5492 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.563           11.1         1000       
   Water     26.9            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.0992          3.24e+003    0          
     Persistence Time: 529 hr

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