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ChemSpider 2D Image | Dodecyl gallate | C19H30O5

Dodecyl gallate

  • Molecular FormulaC19H30O5
  • Average mass338.439 Da
  • Monoisotopic mass338.209320 Da
  • ChemSpider ID13777

More details:

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

1166-52-5 [RN]
214-620-6 [EINECS]
3,4,5-Trihydroxybenzoate de dodécyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, dodecyl ester [ACD/Index Name]
DH9100000
Dodecyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
Dodecyl gallate [Wiki]
Dodecyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
E312
Gallic acid n-dodecyl ester
More...

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

45612DY463 [DBID]
48660_FLUKA [DBID]
AIDS080816 [DBID]
AIDS-080816 [DBID]
BRN 2701981 [DBID]
CCRIS 5568 [DBID]
NSC 133463 [DBID]
NSC133463 [DBID]
UNII:45612DY463 [DBID]
UNII-45612DY463 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 180.3±22.2 °C
Index of Refraction: 1.535
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 68674.55
ACD/KOC (pH 5.5): 100731.38
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 49876.89
ACD/KOC (pH 7.4): 73159.09
Polar Surface Area: 87 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 304.2±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    MP  (exp database):  96-97 deg C
    Subcooled liquid VP: 4.98E-009 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):  0.1371
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-016  atm-m3/mole
   Group Method:   1.44E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.313E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -13.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2165
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0589  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9765  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8021
   Biowin6 (MITI Non-Linear Model):   0.8390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9478
 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):  6.64E-007 Pa (4.98E-009 mm Hg)
  Log Koa (Koawin est  ): 19.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52 
       Octanol/air (Koa) model:  1.1E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.9215 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.884E+005
      Log Koc:  5.460 

 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 = 2.583 (BCF = 382.6)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  7.48E+011  hours   (3.117E+010 days)
    Half-Life from Model Lake :  8.16E+012  hours   (3.4E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       2.56e-007       2.45         1000       
   Water     5.08            360          1000       
   Soil      46.8            720          1000       
   Sediment  48.1            3.24e+003    0          
     Persistence Time: 1.4e+003 hr

Click to predict properties on the Chemicalize site


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