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ChemSpider 2D Image | 2-Butylhexadecanoate | C20H39O2

2-Butylhexadecanoate

  • Molecular FormulaC20H39O2
  • Average mass311.523 Da
  • Monoisotopic mass311.295563 Da
  • ChemSpider ID14947166
  • Charge - Charge


More details:






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

2-Butylhexadecanoat [German] [ACD/IUPAC Name]
2-Butylhexadecanoate [ACD/IUPAC Name]
2-Butylhexadécanoate [French] [ACD/IUPAC Name]
Hexadecanoic acid, 2-butyl-, ion(1-) [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 429.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±6.0 kJ/mol
Flash Point: 243.0±8.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 9.10
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 458653.00
ACD/KOC (pH 5.5): 238183.48
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 7422.07
ACD/KOC (pH 7.4): 3854.36
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-007  (Modified Grain method)
    Subcooled liquid VP: 9.16E-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):  0.000708
       log Kow used: 8.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014506 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-005  atm-m3/mole
   Group Method:   2.28E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.514E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.85  (KowWin est)
  Log Kaw used:  -2.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8883
   Biowin2 (Non-Linear Model)     :   0.9479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4698  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3205  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7043
   Biowin6 (MITI Non-Linear Model):   0.8098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4782
 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):  0.00122 Pa (9.16E-006 mm Hg)
  Log Koa (Koawin est  ): 11.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00246 
       Octanol/air (Koa) model:  0.0473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0815 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1362 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.729E+004
      Log Koc:  4.572 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 8.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.344  hours
    Half-Life from Model Lake :      217.4  hours   (9.06 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.604           10.2         1000       
   Water     5.64            208          1000       
   Soil      30.3            416          1000       
   Sediment  63.5            1.87e+003    0          
     Persistence Time: 682 hr




                    

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