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ChemSpider 2D Image | (2E,6Z)-1,1-Diethoxy-2,6-nonadiene | C13H24O2

(2E,6Z)-1,1-Diethoxy-2,6-nonadiene

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID4895593
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,6Z)-1,1-Diethoxy-2,6-nonadien [German] [ACD/IUPAC Name]
(2E,6Z)-1,1-Diethoxy-2,6-nonadiene [ACD/IUPAC Name]
(2E,6Z)-1,1-Diéthoxy-2,6-nonadiène [French] [ACD/IUPAC Name]
(2E,6Z)-1,1-Diethoxynona-2,6-diene
1,1-DIETHOXY-2,6-NONADIENE, (2E,6Z)-
2,6-Nonadiene, 1,1-diethoxy-, (2E,6Z)- [ACD/Index Name]
266-874-2 [EINECS]
67674-36-6 [RN]
(2Z,6Z)-1,1-Diethoxynona-2,6-diene
(6Z,2E)-1,1-diethoxynona-2,6-diene
More...

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

V5C72V7U8P [DBID]
UNII:V5C72V7U8P [DBID]
UNII-V5C72V7U8P [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 269.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 88.9±23.1 °C
Index of Refraction: 1.453
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 622.95
ACD/KOC (pH 5.5): 3482.33
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 622.95
ACD/KOC (pH 7.4): 3482.33
Polar Surface Area: 18 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 243.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0237  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.542
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.465 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 :   6.65E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.939E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -1.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0602
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0109  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7910  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3058
   Biowin6 (MITI Non-Linear Model):   0.1682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5649
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 5.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  1.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6461 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 150.8461 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.946 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.851 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.2
      Log Koc:  2.001 

 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 = 2.544 (BCF = 349.7)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000665 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.77  hours
    Half-Life from Model Lake :      152.4  hours   (6.35 days)

 Removal In Wastewater Treatment:
    Total removal:              50.89  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    37.06  percent
    Total to Air:               13.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           0.679        1000       
   Water     16.5            360          1000       
   Soil      80.1            720          1000       
   Sediment  3.32            3.24e+003    0          
     Persistence Time: 424 hr




                    

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