ChemSpider 2D Image | Adoxal | C14H26O

Adoxal

  • Molecular FormulaC14H26O
  • Average mass210.356 Da
  • Monoisotopic mass210.198364 Da
  • ChemSpider ID88859

More details:






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

141-13-9 [RN]
2,6,10-Trimethyl-9-undecenal [ACD/IUPAC Name]
2,6,10-Trimethyl-9-undecenal [German] [ACD/IUPAC Name]
2,6,10-Triméthyl-9-undécénal [French] [ACD/IUPAC Name]
205-460-8 [EINECS]
9-Undecenal, 2,6,10-trimethyl- [ACD/Index Name]
9-Undecenal,2,6,10-trimethyl-
Adoxal
VHY1&3Y1&3UY1&1 [WLN]
Doxal
More...

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

JNM5JFE28J [DBID]
UNII:JNM5JFE28J [DBID]
AI3-36109 [DBID]
NSC 122698 [DBID]
NSC122698 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1458 (estimated with error: 45) NIST Spectra mainlib_131861
    • Retention Index (Normal Alkane):

      1445 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 141139; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 286.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 130.5±10.6 °C
Index of Refraction: 1.446
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4978.53
ACD/KOC (pH 5.5): 15416.22
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4978.53
ACD/KOC (pH 7.4): 15416.22
Polar Surface Area: 17 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 251.1±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0111  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9069
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-003  atm-m3/mole
   Group Method:   1.62E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.388E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -1.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9320
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6513
   Biowin6 (MITI Non-Linear Model):   0.7774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3651
 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):  1.49 Pa (0.0112 mm Hg)
  Log Koa (Koawin est  ): 6.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-006 
       Octanol/air (Koa) model:  7.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-005 
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  5.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.2227 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1500
      Log Koc:  3.176 

 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 = 3.475 (BCF = 2982)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.00162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.004  hours
    Half-Life from Model Lake :      143.5  hours   (5.978 days)

 Removal In Wastewater Treatment:
    Total removal:              88.37  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    83.45  percent
    Total to Air:                4.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0547          0.489        1000       
   Water     10.7            360          1000       
   Soil      60.1            720          1000       
   Sediment  29.1            3.24e+003    0          
     Persistence Time: 575 hr




                    

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