ChemSpider 2D Image | 1,1-Diethoxy-7-methoxy-3,7-dimethyloctane | C15H32O3

1,1-Diethoxy-7-methoxy-3,7-dimethyloctane

  • Molecular FormulaC15H32O3
  • Average mass260.413 Da
  • Monoisotopic mass260.235138 Da
  • ChemSpider ID101673

More details:

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

1,1-Diethoxy-7-methoxy-3,7-dimethyloctan [German] [ACD/IUPAC Name]
1,1-Diethoxy-7-methoxy-3,7-dimethyloctane [ACD/IUPAC Name]
1,1-Diéthoxy-7-méthoxy-3,7-diméthyloctane [French] [ACD/IUPAC Name]
308-188-9 [EINECS]
97890-09-0 [RN]
Octane, 1,1-diethoxy-7-methoxy-3,7-dimethyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 308.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 116.7±20.6 °C
Index of Refraction: 1.431
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 609.18
ACD/KOC (pH 5.5): 3427.09
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 609.18
ACD/KOC (pH 7.4): 3427.09
Polar Surface Area: 28 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 296.0±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00968  (Modified Grain method)
    Subcooled liquid VP: 0.0122 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.534
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   3.22E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.994E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6024
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2070
   Biowin6 (MITI Non-Linear Model):   0.0816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9231
 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):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 7.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  6.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.000542 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2242 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.99
      Log Koc:  1.322 

 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 = 2.521 (BCF = 332.2)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      72.16  hours   (3.006 days)
    Half-Life from Model Lake :      922.5  hours   (38.44 days)

 Removal In Wastewater Treatment:
    Total removal:              39.24  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.41  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.314           7.5          1000       
   Water     15.8            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  5.66            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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