ChemSpider 2D Image | 2,2,5,9-Tetramethyldeca-4,8-dienal | C14H24O

2,2,5,9-Tetramethyldeca-4,8-dienal

  • Molecular FormulaC14H24O
  • Average mass208.340 Da
  • Monoisotopic mass208.182709 Da
  • ChemSpider ID1388149

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-2,2,5,9-Tetramethyl-4,8-decadienal [ACD/IUPAC Name]
(4E)-2,2,5,9-Tetramethyl-4,8-decadienal [German] [ACD/IUPAC Name]
(4E)-2,2,5,9-Tétraméthyl-4,8-décadiénal [French] [ACD/IUPAC Name]
2,2,5,9-Tetramethyldeca-4,8-dienal
4,8-Decadienal, 2,2,5,9-tetramethyl-, (4E)- [ACD/Index Name]
(4E)-2,2,5,9-tetramethyldeca-4,8-dienal
53131-20-7 [RN]
58558-37-5 [RN]

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

ZINC02101762 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 289.2±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 132.1±10.6 °C
    Index of Refraction: 1.461
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2034.24
    ACD/KOC (pH 5.5): 8123.65
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2034.24
    ACD/KOC (pH 7.4): 8123.65
    Polar Surface Area: 17 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 27.8±3.0 dyne/cm
    Molar Volume: 243.8±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00889  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.183
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.371 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.060E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -1.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7491
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7340
   Biowin6 (MITI Non-Linear Model):   0.7495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1575
 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):  1.22 Pa (0.00912 mm Hg)
  Log Koa (Koawin est  ): 6.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-006 
       Octanol/air (Koa) model:  5.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.91E-005 
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  4.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9690 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 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): 0.000143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1194
      Log Koc:  3.077 

 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 = 3.380 (BCF = 2398)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00219 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.859  hours
    Half-Life from Model Lake :      141.3  hours   (5.888 days)

 Removal In Wastewater Treatment:
    Total removal:              87.34  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    79.83  percent
    Total to Air:                6.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0142          0.256        1000       
   Water     6.21            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  26.7            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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