ChemSpider 2D Image | n-Propyl GalIate | C10H12O5

n-Propyl GalIate

  • Molecular FormulaC10H12O5
  • Average mass212.199 Da
  • Monoisotopic mass212.068466 Da
  • ChemSpider ID4778

More details:

Featured data source

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

n-Propyl GalIate
121-79-9 [RN]
3,4,5-Trihydroxybenzoate de propyle [French] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoic acid propyl ester
Benzoic acid, 3,4,5-trihydroxy-, propyl ester [ACD/Index Name]
Gallic acid n-propyl ester
gallic acid propyl ester
Nipanox S 1
n-Propyl Gallate

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

02370_FLUKA [DBID]
48710_FLUKA [DBID]
AI3-17136 [DBID]
AIDS039566 [DBID]
AIDS-039566 [DBID]
C11155 [DBID]
CBDivE_013134 [DBID]
D02382 [DBID]
EU-0036319 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 448.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 181.3±20.8 °C
Index of Refraction: 1.596
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.38
ACD/KOC (pH 5.5): 311.24
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 15.61
ACD/KOC (pH 7.4): 227.20
Polar Surface Area: 87 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 155.6±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) =  1.79
    Log Kow (Exper. database match) =  1.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-007  (Modified Grain method)
    MP  (exp database):  130 deg C
    Subcooled liquid VP: 4.58E-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):  4176
       log Kow used: 1.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3500 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1805.6 mg/L
    Wat Sol (Exper. database match) =  3500.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-017  atm-m3/mole
   Group Method:   6.43E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.728E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (exp database)
  Log Kaw used:  -14.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1681
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0396  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8896  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7329
   Biowin6 (MITI Non-Linear Model):   0.8069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0317
 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):  0.000611 Pa (4.58E-006 mm Hg)
  Log Koa (Koawin est  ): 16.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  5.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.2041 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1168
      Log Koc:  3.067 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.793E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.225  years  
  Kb Half-Life at pH 7:      12.246  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.686 (BCF = 4.853)
       log Kow used: 1.80 (expkow database)

 Volatilization from Water:
    Henry LC:  6.43E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.326E+013  hours   (5.527E+011 days)
    Half-Life from Model Lake : 1.447E+014  hours   (6.029E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.46e-009       2.78         1000       
   Water     25.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 687 hr


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