ChemSpider 2D Image | Methyl 15-hydroxypentadecanoate | C16H32O3

Methyl 15-hydroxypentadecanoate

  • Molecular FormulaC16H32O3
  • Average mass272.423 Da
  • Monoisotopic mass272.235138 Da
  • ChemSpider ID2737129

More details:

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

15-Hydroxypentadécanoate de méthyle [French] [ACD/IUPAC Name]
76529-42-5 [RN]
Methyl 15-hydroxypentadecanoate [ACD/IUPAC Name]
Methyl-15-hydroxypentadecanoat [German] [ACD/IUPAC Name]
Pentadecanoic acid, 15-hydroxy-, methyl ester [ACD/Index Name]
(2-Methoxynaphthalen-1-yl)boronic acid
[76529-42-5] [RN]
15-hydroxy Pentadecanoic Acid methyl ester
15-hydroxy-pentadecanoic acid, methyl ester
2-Methoxy-1-naphthaleneboronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H4652_SIGMA [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: 359.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±6.0 kJ/mol
    Flash Point: 134.7±13.2 °C
    Index of Refraction: 1.454
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2693.01
    ACD/KOC (pH 5.5): 9930.23
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2693.01
    ACD/KOC (pH 7.4): 9930.23
    Polar Surface Area: 47 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 34.2±3.0 dyne/cm
    Molar Volume: 293.6±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-007  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  1.73
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0518 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-007  atm-m3/mole
   Group Method:   1.20E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -4.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9508
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8973  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8131  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0988
   Biowin6 (MITI Non-Linear Model):   0.9844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4250
 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):  0.00042 Pa (3.15E-006 mm Hg)
  Log Koa (Koawin est  ): 10.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00714 
       Octanol/air (Koa) model:  0.00459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  0.269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6912 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  555.3
      Log Koc:  2.744 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.375 (BCF = 237.3)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8055  hours   (335.6 days)
    Half-Life from Model Lake : 8.801E+004  hours   (3667 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.487           11.8         1000       
   Water     13.6            360          1000       
   Soil      57.5            720          1000       
   Sediment  28.4            3.24e+003    0          
     Persistence Time: 740 hr

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