ChemSpider 2D Image | Hexyl 3-((3-pentyloxiranyl)methyl)oxiran-2-octanoate | C24H44O4

Hexyl 3-((3-pentyloxiranyl)methyl)oxiran-2-octanoate

  • Molecular FormulaC24H44O4
  • Average mass396.604 Da
  • Monoisotopic mass396.323975 Da
  • ChemSpider ID78372

More details:

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

1,2:4,5-Dianhydro-3-deoxy-1-[8-(hexyloxy)-8-oxooctyl]-5-pentylpentitol [ACD/IUPAC Name]
1,2:4,5-Dianhydro-3-desoxy-1-[8-(hexyloxy)-8-oxooctyl]-5-pentylpentitol [German] [ACD/IUPAC Name]
1,2:4,5-Dianhydro-3-désoxy-1-[8-(hexyloxy)-8-oxooctyl]-5-pentylpentitol [French] [ACD/IUPAC Name]
243-063-1 [EINECS]
Hexyl 3-((3-pentyloxiranyl)methyl)oxiran-2-octanoate
Pentitol, 1,2:4,5-dianhydro-3-deoxy-1-C-[8-(hexyloxy)-8-oxooctyl]-5-C-pentyl- [ACD/Index Name]
19434-79-8 [RN]
19872-06-1 [RN]
hexyl 3-[(3-pentyloxiranyl)methyl]oxiran-2-octanoate
HEXYL 8-{3-[(3-PENTYLOXIRAN-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: 474.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 199.7±19.0 °C
Index of Refraction: 1.472
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 7.37
ACD/BCF (pH 5.5): 234125.73
ACD/KOC (pH 5.5): 242676.06
ACD/LogD (pH 7.4): 7.37
ACD/BCF (pH 7.4): 234125.73
ACD/KOC (pH 7.4): 242676.06
Polar Surface Area: 51 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 408.4±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-006 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):  0.0009339
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-007  atm-m3/mole
   Group Method:   1.81E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -4.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2550
   Biowin2 (Non-Linear Model)     :   0.1525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0423  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0231  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7696
   Biowin6 (MITI Non-Linear Model):   0.5325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2985
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 12.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6284 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.236E+004
      Log Koc:  4.092 

 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 :  8.613E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.550  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.414 (BCF = 259.3)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3623  hours   (151 days)
    Half-Life from Model Lake : 3.969E+004  hours   (1654 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.269           10.4         1000       
   Water     3.69            360          1000       
   Soil      31              720          1000       
   Sediment  65.1            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement