ChemSpider 2D Image | Hexyl 3-((3-((3-ethyloxiranyl)methyl)oxiranyl)methyl)oxiran-2-octanoate | C24H42O5

Hexyl 3-((3-((3-ethyloxiranyl)methyl)oxiranyl)methyl)oxiran-2-octanoate

  • Molecular FormulaC24H42O5
  • Average mass410.587 Da
  • Monoisotopic mass410.303223 Da
  • ChemSpider ID101746

More details:

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

1,2:4,5:7,8-Trianhydro-3,6,9,10-tetradeoxy-1-[8-(hexyloxy)-8-oxooctyl]decitol
309-231-4 [EINECS]
8-[3-({3-[(3-Éthyl-2-oxiranyl)méthyl]-2-oxiranyl}méthyl)-2-oxiranyl]octanoate d'hexyle [French] [ACD/IUPAC Name]
Decitol, 1,2:4,5:7,8-trianhydro-3,6,9,10-tetradeoxy-1-C-[8-(hexyloxy)-8-oxooctyl]- [ACD/Index Name]
Hexyl 3-((3-((3-ethyloxiranyl)methyl)oxiranyl)methyl)oxiran-2-octanoate
Hexyl 8-[3-({3-[(3-ethyl-2-oxiranyl)methyl]-2-oxiranyl}methyl)-2-oxiranyl]octanoate [ACD/IUPAC Name]
Hexyl-8-[3-({3-[(3-ethyl-2-oxiranyl)methyl]-2-oxiranyl}methyl)-2-oxiranyl]octanoat [German] [ACD/IUPAC Name]
100208-31-9 [RN]
hexyl 3-[[3-[(3-ethyloxiranyl)methyl]oxiranyl]methyl]oxiran-2-octanoate
HEXYL 8-[3-({3-[(3-ETHYLOXIRAN-2-YL)METHYL]OXIRAN-2-YL}METHYL)OXIRAN-2-YL]OCTANOATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 493.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 209.2±19.0 °C
Index of Refraction: 1.486
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.69
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 70514.36
ACD/KOC (pH 5.5): 102796.34
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 70514.36
ACD/KOC (pH 7.4): 102796.34
Polar Surface Area: 64 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 396.8±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    Subcooled liquid VP: 5.82E-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):  0.01507
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-009  atm-m3/mole
   Group Method:   6.14E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.991E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2074
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6555
   Biowin6 (MITI Non-Linear Model):   0.1826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3859
 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):  7.76E-005 Pa (5.82E-007 mm Hg)
  Log Koa (Koawin est  ): 13.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  6.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.583 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5184 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1190
      Log Koc:  3.076 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.041E-001  L/mol-sec
  Ka Half-Life at pH 7:       2.109  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.526 (BCF = 336.1)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.491E+005  hours   (3.955E+004 days)
    Half-Life from Model Lake : 1.035E+007  hours   (4.314E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0122          11.4         1000       
   Water     2.91            900          1000       
   Soil      45.8            1.8e+003     1000       
   Sediment  51.3            8.1e+003     0          
     Persistence Time: 3.44e+003 hr

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