ChemSpider 2D Image | 4,8,12,16-Tetramethylheptadecanoate | C21H41O2

4,8,12,16-Tetramethylheptadecanoate

  • Molecular FormulaC21H41O2
  • Average mass325.550 Da
  • Monoisotopic mass325.311218 Da
  • ChemSpider ID21239102

  • Charge - Charge

More details:

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

4,8,12,16-Tetramethylheptadecanoat [German] [ACD/IUPAC Name]
4,8,12,16-Tetramethylheptadecanoate [ACD/IUPAC Name]
4,8,12,16-Tétraméthylheptadécanoate [French] [ACD/IUPAC Name]
Heptadecanoic acid, 4,8,12,16-tetramethyl-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 436.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±6.0 kJ/mol
Flash Point: 183.8±11.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 9.07
ACD/LogD (pH 5.5): 7.16
ACD/BCF (pH 5.5): 105095.59
ACD/KOC (pH 5.5): 81257.33
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 1686.15
ACD/KOC (pH 7.4): 1303.69
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) =  9.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-006  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.0003435
       log Kow used: 9.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020717 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 :   1.19E-004  atm-m3/mole
   Group Method:   4.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.864E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.12  (KowWin est)
  Log Kaw used:  -2.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6648
   Biowin2 (Non-Linear Model)     :   0.2718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8421  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7621  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2647
   Biowin6 (MITI Non-Linear Model):   0.2067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2475
 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):  0.00207 Pa (1.55E-005 mm Hg)
  Log Koa (Koawin est  ): 11.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.0665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0498 
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5398 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.156E+004
      Log Koc:  4.619 

 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: 9.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000435 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.276  hours
    Half-Life from Model Lake :      198.2  hours   (8.257 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.309           9.32         1000       
   Water     3.73            360          1000       
   Soil      28.2            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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