ChemSpider 2D Image | n-Hexacosanyl isovalerate | C31H62O2

n-Hexacosanyl isovalerate

  • Molecular FormulaC31H62O2
  • Average mass466.823 Da
  • Monoisotopic mass466.474976 Da
  • ChemSpider ID4476678

More details:

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

3-Méthylbutanoate d'hexacosyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, hexacosyl ester [ACD/Index Name]
Hexacosyl 3-methylbutanoate [ACD/IUPAC Name]
Hexacosyl-3-methylbutanoat [German] [ACD/IUPAC Name]
n-Hexacosanyl isovalerate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 489.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 255.5±9.7 °C
Index of Refraction: 1.454
Molar Refractivity: 147.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 1
ACD/LogP: 14.87
ACD/LogD (pH 5.5): 12.94
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.94
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 544.1±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) =  14.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-009  (Modified Grain method)
    Subcooled liquid VP: 8.16E-008 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):  1.168e-009
       log Kow used: 14.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6684e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-001  atm-m3/mole
   Group Method:   2.13E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.05  (KowWin est)
  Log Kaw used:  1.301  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8079
   Biowin2 (Non-Linear Model)     :   0.9091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9024
   Biowin6 (MITI Non-Linear Model):   0.9321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9614
 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):  1.09E-005 Pa (8.16E-008 mm Hg)
  Log Koa (Koawin est  ): 12.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7312 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.11E+007
      Log Koc:  7.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.369E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.448  years  
  Kb Half-Life at pH 7:      34.482  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 14.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.13 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.205  hours
    Half-Life from Model Lake :      205.2  hours   (8.551 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       0.071           6.63         1000       
   Water     1.82            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  67.2            8.1e+003     0          
     Persistence Time: 3.29e+003 hr

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