ChemSpider 2D Image | DOG | C19H36O5

DOG

  • Molecular FormulaC19H36O5
  • Average mass344.486 Da
  • Monoisotopic mass344.256287 Da
  • ChemSpider ID131227

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-Hydroxy-1,2-propandiyl-dioctanoat [German] [ACD/IUPAC Name]
(2S)-3-Hydroxy-1,2-propanediyl dioctanoate [ACD/IUPAC Name]
1,2-bis(O-octanoyl)-sn-glycerol
1,2-Dioctanoyl-sn-glycerol
1,3-Propanediol [ACD/Index Name] [ACD/IUPAC Name]
60514-48-9 [RN]
Dioctanoate de (2S)-3-hydroxy-1,2-propanediyle [French] [ACD/IUPAC Name]
DOG
Glicerol [Spanish] [INN]
Octanoic acid, (1S)-2-hydroxy-1-[[(1-oxooctyl)oxy]methyl]ethyl ester [ACD/Index Name]
More...

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

15523_RIEDEL [DBID]
15524_RIEDEL [DBID]
1714754 [DBID]
191612_ALDRICH [DBID]
33224_RIEDEL [DBID]
44892U_SUPELCO [DBID]
49767_FLUKA [DBID]
49770_FLUKA [DBID]
49771_FLUKA [DBID]
49781_FLUKA [DBID]
More...
  • Miscellaneous

    • Chemical Class:

      1,2-diacyl-<ital>sn</ital>-glycerol in which both the 1- and 2-acyl groups are specified as octanoyl. ChEBI CHEBI:76979
      1,2-diacyl-sn-glycerol in which both the 1- and 2-acyl groups are specified as octanoyl. Formula C19H36O5. ChEBI CHEBI:76979
      1,2-diacyl-sn-glycerol in which both the 1- and 2-acyl groups are specified as octanoyl. Formula C19H36O5. For the structure; shown, either R1 = H and R2 = octanoyl or R1 = octanoyl and R2 = H. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76979

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

Density: 1.0±0.1 g/cm3
Boiling Point: 429.1±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±6.0 kJ/mol
Flash Point: 136.8±13.1 °C
Index of Refraction: 1.460
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 27051.56
ACD/KOC (pH 5.5): 51778.39
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 27051.56
ACD/KOC (pH 7.4): 51778.39
Polar Surface Area: 73 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 347.0±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-007  (Modified Grain method)
    Subcooled liquid VP: 2.62E-007 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):  0.7097
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-010  atm-m3/mole
   Group Method:   9.96E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -7.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3075
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4749  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4762  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1778
   Biowin6 (MITI Non-Linear Model):   0.9882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7160
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3439 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  470.1
      Log Koc:  2.672 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.836E-001  L/mol-sec
  Kb Half-Life at pH 8:      43.696  days   
  Kb Half-Life at pH 7:       1.196  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.343 (BCF = 220.4)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.091E+007  hours   (4.546E+005 days)
    Half-Life from Model Lake :  1.19E+008  hours   (4.959E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.0106          10.1         1000       
   Water     14              208          1000       
   Soil      69.2            416          1000       
   Sediment  16.8            1.87e+003    0          
     Persistence Time: 546 hr

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