ChemSpider 2D Image | Isobutyl docosanoate | C26H52O2

Isobutyl docosanoate

  • Molecular FormulaC26H52O2
  • Average mass396.690 Da
  • Monoisotopic mass396.396729 Da
  • ChemSpider ID2283466

More details:

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

247-924-2 [EINECS]
26719-01-7 [RN]
2-METHYLPROPYL DOCOSANOATE
Docosanoate d'isobutyle [French] [ACD/IUPAC Name]
Docosanoic acid, 2-methylpropyl ester [ACD/Index Name]
Isobutyl docosanoate [ACD/IUPAC Name]
Isobutyl-docosanoat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 431.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 219.2±9.7 °C
Index of Refraction: 1.451
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 12.21
ACD/LogD (pH 5.5): 10.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.96
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 461.6±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) =  11.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  4.022e-007
       log Kow used: 11.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.505e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-001  atm-m3/mole
   Group Method:   3.79E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.284E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.59  (KowWin est)
  Log Kaw used:  0.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8413
   Biowin2 (Non-Linear Model)     :   0.9644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8640
   Biowin6 (MITI Non-Linear Model):   0.9240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8314
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 10.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  0.611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6660 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.8E+006
      Log Koc:  6.580 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.379 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.036  hours
    Half-Life from Model Lake :      189.2  hours   (7.884 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       0.251           8.11         1000       
   Water     3.67            360          1000       
   Soil      29.2            720          1000       
   Sediment  66.8            3.24e+003    0          
     Persistence Time: 1.27e+003 hr

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