ChemSpider 2D Image | (E,E)-8,10-DDDOL | C12H22O

(E,E)-8,10-DDDOL

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID1403270
  • Double-bond stereo - Double-bond stereo


More details:






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

(8E,10E)-8,10-Dodecadien-1-ol
(8E,10E)-8,10-Dodecadien-1-ol [German] [ACD/IUPAC Name]
(8E,10E)-8,10-Dodécadién-1-ol [French] [ACD/IUPAC Name]
(8E,10E)-Dodeca-8,10-dien-1-ol [ACD/IUPAC Name]
(E,E)-8,10-DDDOL
251-761-2 [EINECS]
33956-49-9 [RN]
8,10-Dodecadien-1-ol, (8E,10E)- [ACD/Index Name]
Codlelure
Codlemone
More...

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

77N0YTO8YM [DBID]
43970_FLUKA [DBID]
AI3-34872 [DBID]
BRN 1907300 [DBID]
ENT 34872 [DBID]
EPA Pesticide Chemical Code 129028 [DBID]
LMFA05000046 [DBID]
UNII:77N0YTO8YM [DBID]
UNII-77N0YTO8YM [DBID]
ZINC02132437 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1473 (estimated with error: 41) NIST Spectra mainlib_156099, mainlib_291626, replib_98386, replib_105121
      1475 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 57002069; Active phase: OV-101; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Berezkin, V.G.; Returnsky, V.N., Calculation of invariant retention indices for a series of aliphatic alcohols and acetates by consideration of adsorption at the interface, J. Chromatogr., 292, 1984, 9-17.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 270.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.1±6.0 kJ/mol
Flash Point: 100.9±15.0 °C
Index of Refraction: 1.473
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.49
ACD/KOC (pH 5.5): 2071.44
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.49
ACD/KOC (pH 7.4): 2071.44
Polar Surface Area: 20 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 211.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00035  (Modified Grain method)
    MP  (exp database):  32 deg C
    BP  (exp database):  115 @ 2 mm Hg deg C
    VP  (exp database):  5.18E-04 mm Hg at 20 deg C
    Subcooled liquid VP: 0.000608 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  34.15
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-005  atm-m3/mole
   Group Method:   7.39E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.459E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -2.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9279
   Biowin2 (Non-Linear Model)     :   0.9671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2546  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9832  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7020
   Biowin6 (MITI Non-Linear Model):   0.8032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4594
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0811 Pa (0.000608 mm Hg)
  Log Koa (Koawin est  ): 6.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-005 
       Octanol/air (Koa) model:  2.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00133 
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.000173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.5109 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.1
      Log Koc:  2.515 

 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 = 1.642 (BCF = 43.82)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       14.4  hours
    Half-Life from Model Lake :      270.3  hours   (11.26 days)

 Removal In Wastewater Treatment:
    Total removal:              48.56  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.53  percent
    Total to Air:                1.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           0.566        1000       
   Water     24.4            208          1000       
   Soil      71.4            416          1000       
   Sediment  4.12            1.87e+003    0          
     Persistence Time: 280 hr




                    

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