ChemSpider 2D Image | 5-Pentyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane | C26H42O2

5-Pentyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane

  • Molecular FormulaC26H42O2
  • Average mass386.611 Da
  • Monoisotopic mass386.318481 Da
  • ChemSpider ID3298388

More details:

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

1,3-Dioxane, 5-pentyl-2-[4-(4-pentylcyclohexyl)phenyl]- [ACD/Index Name]
5-Pentyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxan [German] [ACD/IUPAC Name]
5-Pentyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane [ACD/IUPAC Name]
5-Pentyl-2-[4-(4-pentylcyclohexyl)phényl]-1,3-dioxane [French] [ACD/IUPAC Name]
485318-49-8 [RN]
AC1N392L
AGN-PC-0L51IT
MolPort-002-798-497
SCHEMBL10640591
UEHRXXXVJDLMIH-UHFFFAOYSA-N

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

AA-516/12432473 [DBID]
ZINC04113950 [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: 496.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 288.1±21.5 °C
    Index of Refraction: 1.492
    Molar Refractivity: 118.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 9.66
    ACD/LogD (pH 5.5): 8.84
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1534606.38
    ACD/LogD (pH 7.4): 8.84
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1534606.38
    Polar Surface Area: 18 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 408.1±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) =  9.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 4.47E-007 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):  3.483e-005
       log Kow used: 9.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.118E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.40  (KowWin est)
  Log Kaw used:  -2.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1403
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8493  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1176
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3363
 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):  5.96E-005 Pa (4.47E-007 mm Hg)
  Log Koa (Koawin est  ): 11.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0015 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.695E+005
      Log Koc:  5.431 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.13  hours
    Half-Life from Model Lake :      340.9  hours   (14.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.144           4.67         1000       
   Water     3.65            360          1000       
   Soil      29.7            720          1000       
   Sediment  66.5            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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