ChemSpider 2D Image | 4-Methyl-2-[(4E)-2,5,9-trimethyl-4,8-decadien-2-yl]-1,3-dioxane | C18H32O2

4-Methyl-2-[(4E)-2,5,9-trimethyl-4,8-decadien-2-yl]-1,3-dioxane

  • Molecular FormulaC18H32O2
  • Average mass280.445 Da
  • Monoisotopic mass280.240234 Da
  • ChemSpider ID4498220

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Dioxane, 4-methyl-2-[(3E)-1,1,4,8-tetramethyl-3,7-nonadien-1-yl]- [ACD/Index Name]
4-Methyl-2-[(4E)-2,5,9-trimethyl-4,8-decadien-2-yl]-1,3-dioxan [German] [ACD/IUPAC Name]
4-Methyl-2-[(4E)-2,5,9-trimethyl-4,8-decadien-2-yl]-1,3-dioxane [ACD/IUPAC Name]
4-Méthyl-2-[(4E)-2,5,9-triméthyl-4,8-décadién-2-yl]-1,3-dioxane [French] [ACD/IUPAC Name]
374700-93-3 [RN]
4-methyl-2-(1,1,4,8-tetramethyl-3,7-nonadien-1-yl)-1,3-dioxane
4-methyl-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-dioxane

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

BIM-0008655.P001 [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: 349.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 180.2±17.9 °C
    Index of Refraction: 1.467
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 5.04
    ACD/BCF (pH 5.5): 4006.12
    ACD/KOC (pH 5.5): 13195.44
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 4006.12
    ACD/KOC (pH 7.4): 13195.44
    Polar Surface Area: 18 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 29.4±3.0 dyne/cm
    Molar Volume: 310.2±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000433  (Modified Grain method)
    Subcooled liquid VP: 0.000733 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04626
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-003  atm-m3/mole
   Group Method:   9.09E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.454E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -1.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2646
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1758
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7203
 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):  0.0977 Pa (0.000733 mm Hg)
  Log Koa (Koawin est  ): 7.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.000858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4743 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 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): 0.00178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1109
      Log Koc:  3.045 

 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 = 4.292 (BCF = 1.96e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.00169 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.289  hours
    Half-Life from Model Lake :      165.4  hours   (6.891 days)

 Removal In Wastewater Treatment:
    Total removal:              93.48  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00545         0.253        1000       
   Water     2.58            900          1000       
   Soil      34              1.8e+003     1000       
   Sediment  63.4            8.1e+003     0          
     Persistence Time: 2.54e+003 hr

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