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Search term: 10361-12-3 (Found by approved synonym)
ChemSpider 2D Image | Stearyl Gallate | C25H42O5

Stearyl Gallate

  • Molecular FormulaC25H42O5
  • Average mass422.598 Da
  • Monoisotopic mass422.303223 Da
  • ChemSpider ID415842

More details:

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

10361-12-3 [RN]
3,4,5-trihydroxy benzoic acid stearyl ester
3,4,5-Trihydroxybenzoate d'octadécyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, octadecyl ester [ACD/Index Name]
Gallic acid stearyl ester
Octadecyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
Octadecyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
Stearyl Gallate
[10361-12-3] [RN]
2-methyl-5-phenylfuran-3-carboxylic acid
More...

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

M6740S6023 [DBID]
AIDS081142 [DBID]
AIDS-081142 [DBID]
CCRIS 4693 [DBID]
UNII:M6740S6023 [DBID]
UNII-M6740S6023 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 583.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 187.8±22.2 °C
Index of Refraction: 1.519
Molar Refractivity: 122.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 10.57
ACD/LogD (pH 5.5): 9.64
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4165787.25
ACD/LogD (pH 7.4): 9.50
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3025188.75
Polar Surface Area: 87 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 403.2±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) =  9.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-013  (Modified Grain method)
    Subcooled liquid VP: 4.49E-011 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):  0.0001272
       log Kow used: 9.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1661e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-015  atm-m3/mole
   Group Method:   1.14E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.16  (KowWin est)
  Log Kaw used:  -12.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1764
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8729  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8551  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8482
   Biowin6 (MITI Non-Linear Model):   0.8579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1038
 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):  5.99E-009 Pa (4.49E-011 mm Hg)
  Log Koa (Koawin est  ): 21.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  501 
       Octanol/air (Koa) model:  1.8E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.3998 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.135E+007
      Log Koc:  7.055 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.989E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.749  years  
  Kb Half-Life at pH 7:      27.491  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.056E+011  hours   (4.399E+009 days)
    Half-Life from Model Lake : 1.152E+012  hours   (4.799E+010 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       0.00276         2.26         1000       
   Water     3.14            360          1000       
   Soil      39.8            720          1000       
   Sediment  57.1            3.24e+003    0          
     Persistence Time: 1.62e+003 hr

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