ChemSpider 2D Image | 5,5'-[1,2-Ethanediylbis(tetrahydro-2H-pyran-6,2-diyl)]bis(2,2-dimethylpentanoic acid) | C26H46O6

5,5'-[1,2-Ethanediylbis(tetrahydro-2H-pyran-6,2-diyl)]bis(2,2-dimethylpentanoic acid)

  • Molecular FormulaC26H46O6
  • Average mass454.640 Da
  • Monoisotopic mass454.329437 Da
  • ChemSpider ID8358180

More details:

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

2H-Pyran-2-pentanoic acid, 6,6'-(1,2-ethanediyl)bis[tetrahydro-α,α-dimethyl- [ACD/Index Name]
5,5'-[1,2-Ethandiylbis(tetrahydro-2H-pyran-6,2-diyl)]bis(2,2-dimethylpentansäure) [German] [ACD/IUPAC Name]
5,5'-[1,2-Ethanediylbis(tetrahydro-2H-pyran-6,2-diyl)]bis(2,2-dimethylpentanoic acid) [ACD/IUPAC Name]
Acide 5,5'-[1,2-éthanediylbis(tétrahydro-2H-pyrane-6,2-diyl)]bis(2,2-diméthylpentanoïque) [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 607.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 98.5±6.0 kJ/mol
Flash Point: 193.9±15.3 °C
Index of Refraction: 1.481
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 93.24
ACD/KOC (pH 5.5): 331.24
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 438.1±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  0.005436
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.667E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -12.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3861
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4252
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6460
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 19.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  7.23E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1064 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.068E+004
      Log Koc:  4.315 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.382E+011  hours   (9.927E+009 days)
    Half-Life from Model Lake : 2.599E+012  hours   (1.083E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       2.45e-005       2.76         1000       
   Water     1.9             900          1000       
   Soil      41.7            1.8e+003     1000       
   Sediment  56.4            8.1e+003     0          
     Persistence Time: 3.94e+003 hr

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