ChemSpider 2D Image | 7-Methoxy-3,7-dimethyl-1-octene | C11H22O

7-Methoxy-3,7-dimethyl-1-octene

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID93737

More details:






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

1-Octene, 7-methoxy-3,7-dimethyl- [ACD/Index Name]
258-750-1 [EINECS]
7-Methoxy-3,7-dimethyl-1-octen [German] [ACD/IUPAC Name]
7-Methoxy-3,7-dimethyl-1-octene [ACD/IUPAC Name]
7-Méthoxy-3,7-diméthyl-1-octène [French] [ACD/IUPAC Name]
7-methoxy-3,7-dimethyloct-1-ene
1-methoxy-1,1,5-trimethylhept-6-ene
2,6-dimethyloct-7-en-2-yl methyl ether
3,7-Dimethyl-7-methoxy-1-octene
3,7-Dimethyl-7-methoxyoct-1-ene
More...

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

ZERO/001428 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 203.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 63.2±9.0 °C
Index of Refraction: 1.427
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 743.49
ACD/KOC (pH 5.5): 3952.38
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 743.49
ACD/KOC (pH 7.4): 3952.38
Polar Surface Area: 9 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 212.0±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.97
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -0.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1352
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3924
   Biowin6 (MITI Non-Linear Model):   0.3215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3821
 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):  229 Pa (1.72 mm Hg)
  Log Koa (Koawin est  ): 4.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-008 
       Octanol/air (Koa) model:  1.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-007 
       Mackay model           :  1.05E-006 
       Octanol/air (Koa) model:  8.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4820 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.424 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 7.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.8
      Log Koc:  2.292 

 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 = 2.508 (BCF = 321.9)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00823 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.424  hours
    Half-Life from Model Lake :        125  hours   (5.207 days)

 Removal In Wastewater Treatment:
    Total removal:              81.86  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    26.84  percent
    Total to Air:               54.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.703           5.27         1000       
   Water     12.2            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  4.27            8.1e+003     0          
     Persistence Time: 652 hr




                    

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