ChemSpider 2D Image | Digeranyl ether | C20H34O

Digeranyl ether

  • Molecular FormulaC20H34O
  • Average mass290.483 Da
  • Monoisotopic mass290.260956 Da
  • ChemSpider ID4945684

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3,7-dimethyl-2,6-octadien [German] [ACD/IUPAC Name]
(2E)-1-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3,7-dimethyl-2,6-octadiene [ACD/IUPAC Name]
(2E)-1-{[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]oxy}-3,7-diméthyl-2,6-octadiène [French] [ACD/IUPAC Name]
(2E)-1-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-3,7-dimethylocta-2,6-diene
(2E,2'E)-1,1'-Oxybis[3,7-dimethyl-2,6-octadiene]
(2E,6E)-1,1'-Oxybis(3,7-dimethylocta-2,6-diene)
(2E,6E)-1,1'-Oxybis[3,7-dimethylocta-2,6-diene]
1Y1&U3Y1&U2O2UY1&3UY1&1 &&(2E,6E)- Form [WLN]
2,6-Octadiene, 1,1'-oxybis(3,7-dimethyl-, (2E,6E)-
2,6-Octadiene, 1,1'-oxybis[3,7-dimethyl-, (2E,2'E)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3011189T3J [DBID]
UNII:3011189T3J [DBID]
UNII-3011189T3J [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 372.0±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 166.3±12.4 °C
Index of Refraction: 1.479
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 96884.27
ACD/KOC (pH 5.5): 129044.42
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 96884.27
ACD/KOC (pH 7.4): 129044.42
Polar Surface Area: 9 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 338.7±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) =  8.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000304  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001203
       log Kow used: 8.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083252 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-001  atm-m3/mole
   Group Method:   4.77E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.659E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.27  (KowWin est)
  Log Kaw used:  0.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2619
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1731
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0368
 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):  0.0405 Pa (0.000304 mm Hg)
  Log Koa (Koawin est  ): 7.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-005 
       Octanol/air (Koa) model:  6.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00267 
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.000546 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 364.4061 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.133 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.269E+004
      Log Koc:  4.630 

 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 = 3.068 (BCF = 1169)
       log Kow used: 8.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.00477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.948  hours
    Half-Life from Model Lake :      164.2  hours   (6.84 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00204         0.13         1000       
   Water     1.92            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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