ChemSpider 2D Image | 1-Ethoxy-3,7-dimethyloctane | C12H26O

1-Ethoxy-3,7-dimethyloctane

  • Molecular FormulaC12H26O
  • Average mass186.334 Da
  • Monoisotopic mass186.198364 Da
  • ChemSpider ID82025

More details:

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

(±)-dihydrocitronellol ethyl ether
1-Ethoxy-3,7-dimethyloctan [German] [ACD/IUPAC Name]
1-Ethoxy-3,7-dimethyloctane [ACD/IUPAC Name]
1-Éthoxy-3,7-diméthyloctane [French] [ACD/IUPAC Name]
22810-10-2 [RN]
245-237-2 [EINECS]
DIHYDROCITRONELLOL ETHYL ETHER, (±)-
DIHYDROCITRONELLOL ETHYL ETHER, (R)-
DIHYDROCITRONELLOL ETHYL ETHER, (S)-
Octane, 1-ethoxy-3,7-dimethyl- [ACD/Index Name]
More...

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

526SFV7M3B [DBID]
UNII:526SFV7M3B [DBID]
8482I6411G [DBID]
9VY9R4PQ6R [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: 207.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 66.3±10.2 °C
Index of Refraction: 1.421
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2641.80
ACD/KOC (pH 5.5): 9794.72
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2641.80
ACD/KOC (pH 7.4): 9794.72
Polar Surface Area: 9 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 233.7±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.461  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.838
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-002  atm-m3/mole
   Group Method:   2.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.945E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -0.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3115
   Biowin2 (Non-Linear Model)     :   0.0445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3560
   Biowin6 (MITI Non-Linear Model):   0.3762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0848
 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):  56.5 Pa (0.424 mm Hg)
  Log Koa (Koawin est  ): 5.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-008 
       Octanol/air (Koa) model:  2.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-006 
       Mackay model           :  4.25E-006 
       Octanol/air (Koa) model:  2.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2643 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  433.2
      Log Koc:  2.637 

 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 = 3.020 (BCF = 1047)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.0208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.431  hours
    Half-Life from Model Lake :      130.1  hours   (5.42 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    49.97  percent
    Total to Air:               43.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            9.42         1000       
   Water     14.5            360          1000       
   Soil      72.6            720          1000       
   Sediment  11.4            3.24e+003    0          
     Persistence Time: 421 hr

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