ChemSpider 2D Image | (2R,5E)-2,6,10-Trimethyl-5,9-undecadienal | C14H24O

(2R,5E)-2,6,10-Trimethyl-5,9-undecadienal

  • Molecular FormulaC14H24O
  • Average mass208.340 Da
  • Monoisotopic mass208.182709 Da
  • ChemSpider ID8855252

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R,5E)-2,6,10-Trimethyl-5,9-undecadienal [German] [ACD/IUPAC Name]
(2R,5E)-2,6,10-Trimethyl-5,9-undecadienal [ACD/IUPAC Name]
(2R,5E)-2,6,10-Triméthyl-5,9-undécadiénal [French] [ACD/IUPAC Name]
5,9-Undecadienal, 2,6,10-trimethyl-, (2R,5E)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 292.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 134.7±13.4 °C
Index of Refraction: 1.460
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1961.64
ACD/KOC (pH 5.5): 7915.04
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1961.64
ACD/KOC (pH 7.4): 7915.04
Polar Surface Area: 17 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 244.2±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00624  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.099
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-003  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -1.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9330
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6647
   Biowin6 (MITI Non-Linear Model):   0.7325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4314
 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):  0.869 Pa (0.00652 mm Hg)
  Log Koa (Koawin est  ): 6.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-006 
       Octanol/air (Koa) model:  6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  4.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.2149 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0002 (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 = 3.409 (BCF = 2564)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.757  hours
    Half-Life from Model Lake :        162  hours   (6.751 days)

 Removal In Wastewater Treatment:
    Total removal:              86.32  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    84.20  percent
    Total to Air:                1.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.027           0.255        1000       
   Water     12.1            360          1000       
   Soil      59.9            720          1000       
   Sediment  28              3.24e+003    0          
     Persistence Time: 578 hr

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