ChemSpider 2D Image | 2,6,10,14-Tetramethylpentadecanoic acid | C19H38O2

2,6,10,14-Tetramethylpentadecanoic acid

  • Molecular FormulaC19H38O2
  • Average mass298.504 Da
  • Monoisotopic mass298.287170 Da
  • ChemSpider ID110458

More details:






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

2,6,10,14-Tetramethylpentadecanoic acid [ACD/IUPAC Name]
2,6,10,14-Tetramethylpentadecansäure [German] [ACD/IUPAC Name]
Acide 2,6,10,14-tétraméthylpentadécanoïque [French] [ACD/IUPAC Name]
Pentadecanoic acid, 2,6,10,14-tetramethyl- [ACD/Index Name]
(2S)-pristanic acid
(2S,6R,10R)-2,6,10,14-tetramethylpentadecanoate
(2S,6R,10R)-2,6,10,14-Tetramethylpentadecanoic acid [ACD/IUPAC Name]
(2S,6R,10R)-pristanic acid
1189-37-3 [RN]
2,6,10,14-tetramethyl-pentadecanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01020250 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 408.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.4±6.0 kJ/mol
Flash Point: 175.4±11.2 °C
Index of Refraction: 1.453
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 20516.18
ACD/KOC (pH 5.5): 25668.58
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 331.44
ACD/KOC (pH 7.4): 414.68
Polar Surface Area: 37 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 338.3±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) =  8.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-006  (Modified Grain method)
    Subcooled liquid VP: 5.59E-005 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):  0.003467
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022457 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 :   6.77E-005  atm-m3/mole
   Group Method:   2.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.066E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  -2.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6781
   Biowin2 (Non-Linear Model)     :   0.3573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9041  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8026  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2493
   Biowin6 (MITI Non-Linear Model):   0.1988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1955
 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):  0.00745 Pa (5.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  0.0122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  0.495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1197 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.247E+004
      Log Koc:  4.096 

 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: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.363  hours
    Half-Life from Model Lake :      203.4  hours   (8.474 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.355           10.6         1000       
   Water     3.77            360          1000       
   Soil      28              720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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