ChemSpider 2D Image | ETHYLHEXYL HYDROXYSTEARATE | C26H52O3

ETHYLHEXYL HYDROXYSTEARATE

  • Molecular FormulaC26H52O3
  • Average mass412.689 Da
  • Monoisotopic mass412.391632 Da
  • ChemSpider ID4576473

More details:

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

12-Hydroxyoctadécanoate de 2-éthylhexyle [French] [ACD/IUPAC Name]
249-793-7 [EINECS]
29383-26-4 [RN]
29710-25-6 [RN]
2-Ethylhexyl 12-hydroxy octadecanoate
2-Ethylhexyl 12-hydroxyoctadecanoate [ACD/IUPAC Name]
2-Ethylhexyl 12-hydroxystearate
2-Ethylhexyl hydroxystearate
2-Ethylhexyl-12-hydroxyoctadecanoat [German] [ACD/IUPAC Name]
ETHYLHEXYL HYDROXYSTEARATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B7I80BVV5E [DBID]
UNII:B7I80BVV5E [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: 490.6±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 175.6±14.0 °C
Index of Refraction: 1.460
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 10.02
ACD/LogD (pH 5.5): 9.01
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1894919.50
ACD/LogD (pH 7.4): 9.01
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1894919.50
Polar Surface Area: 47 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 459.5±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) =  10.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-010  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  2.132e-005
       log Kow used: 10.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9081e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-006  atm-m3/mole
   Group Method:   7.22E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.464E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.06  (KowWin est)
  Log Kaw used:  -3.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1008
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1840  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1489  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8774
   Biowin6 (MITI Non-Linear Model):   0.9249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4546
 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):  5.39E-007 Pa (4.04E-009 mm Hg)
  Log Koa (Koawin est  ): 13.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57 
       Octanol/air (Koa) model:  15.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3609 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.043E+005
      Log Koc:  5.310 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.553E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.414  years  
  Kb Half-Life at pH 7:      14.145  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.622 (BCF = 4.192)
       log Kow used: 10.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      166.8  hours   (6.95 days)
    Half-Life from Model Lake :       1990  hours   (82.92 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.167           6.21         1000       
   Water     3.59            360          1000       
   Soil      30.9            720          1000       
   Sediment  65.3            3.24e+003    0          
     Persistence Time: 1.32e+003 hr

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