ChemSpider 2D Image | (3S)-3-(Tridecanoyloxy)pentadecanoic acid | C28H54O4

(3S)-3-(Tridecanoyloxy)pentadecanoic acid

  • Molecular FormulaC28H54O4
  • Average mass454.726 Da
  • Monoisotopic mass454.402222 Da
  • ChemSpider ID393176
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-3-(Tridecanoyloxy)pentadecanoic acid [ACD/IUPAC Name]
(3S)-3-(Tridecanoyloxy)pentadecansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-(tridecanoyloxy)pentadécanoïque [French] [ACD/IUPAC Name]
Pentadecanoic acid, 3-[(1-oxotridecyl)oxy]-, (3S)- [ACD/Index Name]
2-TRIDECANOYLOXY-PENTADECANOIC ACID
LIL

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

LI7 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 551.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 164.7±18.9 °C
Index of Refraction: 1.464
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 12.02
ACD/LogD (pH 5.5): 9.97
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1257627.88
ACD/LogD (pH 7.4): 8.25
ACD/BCF (pH 7.4): 181097.78
ACD/KOC (pH 7.4): 23925.21
Polar Surface Area: 64 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 489.2±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) =  11.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  7.139e-007
       log Kow used: 11.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3836e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-006  atm-m3/mole
   Group Method:   7.22E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.013E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.34  (KowWin est)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9948
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2957  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3443  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9709
   Biowin6 (MITI Non-Linear Model):   0.9425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8320
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 15.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9139 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.174E+005
      Log Koc:  5.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1731  hours   (72.14 days)
    Half-Life from Model Lake : 1.907E+004  hours   (794.5 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       0.338           7.15         1000       
   Water     5.41            208          1000       
   Soil      33.2            416          1000       
   Sediment  61              1.87e+003    0          
     Persistence Time: 721 hr




                    

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