ChemSpider 2D Image | amber decane | C15H30O2

amber decane

  • Molecular FormulaC15H30O2
  • Average mass242.398 Da
  • Monoisotopic mass242.224579 Da
  • ChemSpider ID84932

More details:






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

(Ethoxymethoxy)cyclododecan [German] [ACD/IUPAC Name]
(Ethoxymethoxy)cyclododecane [ACD/IUPAC Name]
(Éthoxyméthoxy)cyclododécane [French] [ACD/IUPAC Name]
261-332-1 [EINECS]
58567-11-6 [RN]
amber decane
Boisambrene forte
Cyclododecane, (ethoxymethoxy)- [ACD/Index Name]
Ethoxycyclododecyloxymethane
amberwood forte
More...

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

BRN 2434529 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1704.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 58567116; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1718.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 58567116; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1735.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 58567116; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      2001.5 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 58567116; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      2022.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 58567116; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      2061.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 58567116; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 287.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 85.3±18.0 °C
Index of Refraction: 1.452
Molar Refractivity: 72.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5091.62
ACD/KOC (pH 5.5): 15666.05
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5091.62
ACD/KOC (pH 7.4): 15666.05
Polar Surface Area: 18 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 31.4±5.0 dyne/cm
Molar Volume: 270.3±5.0 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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00234  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5108
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-004  atm-m3/mole
   Group Method:   2.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -1.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0626
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3226
   Biowin6 (MITI Non-Linear Model):   0.2082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9867
 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):  0.312 Pa (0.00234 mm Hg)
  Log Koa (Koawin est  ): 7.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-006 
       Octanol/air (Koa) model:  2.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000347 
       Mackay model           :  0.000769 
       Octanol/air (Koa) model:  0.000233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0390 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  378.6
      Log Koc:  2.578 

 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 = 3.545 (BCF = 3504)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000668 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.953  hours
    Half-Life from Model Lake :      162.8  hours   (6.782 days)

 Removal In Wastewater Treatment:
    Total removal:              88.82  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    86.46  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           5.96         1000       
   Water     5.62            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  36.6            8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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