ChemSpider 2D Image | 2-Tetradecylhexadecanoic acid | C30H60O2

2-Tetradecylhexadecanoic acid

  • Molecular FormulaC30H60O2
  • Average mass452.796 Da
  • Monoisotopic mass452.459320 Da
  • ChemSpider ID8179605

More details:

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

2-Tetradecylhexadecanoic acid [ACD/IUPAC Name]
2-Tetradecylhexadecansäure [German] [ACD/IUPAC Name]
Acide 2-tétradécylhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 2-tetradecyl- [ACD/Index Name]
2-TETRADECYLHEXADECANOIC ACID|2-TETRADECYLHEXADECANOIC ACID
2-TETRADECYLHEXADECANOICACID
66880-77-1 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 557.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 91.7±6.0 kJ/mol
Flash Point: 316.4±9.6 °C
Index of Refraction: 1.462
Molar Refractivity: 142.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 1
ACD/LogP: 14.41
ACD/LogD (pH 5.5): 12.82
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.02
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1582214.88
Polar Surface Area: 37 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 518.7±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) =  13.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  6.25e-009
       log Kow used: 13.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5281e-007 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 :   1.53E-003  atm-m3/mole
   Group Method:   7.22E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.76  (KowWin est)
  Log Kaw used:  -1.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8215
   Biowin2 (Non-Linear Model)     :   0.7129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1598  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1182  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7812
   Biowin6 (MITI Non-Linear Model):   0.8448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7381
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 14.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2666 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.698E+007
      Log Koc:  7.230 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 13.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.00722 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.344  hours
    Half-Life from Model Lake :        204  hours   (8.5 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       0.173           6.54         1000       
   Water     3.58            360          1000       
   Soil      31              720          1000       
   Sediment  65.2            3.24e+003    0          
     Persistence Time: 1.32e+003 hr

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