ChemSpider 2D Image | Ethyl 2,4-dihydroxybenzoate | C9H10O4

Ethyl 2,4-dihydroxybenzoate

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID717611

More details:






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

2,4-Dihydroxybenzoate d'éthyle [French] [ACD/IUPAC Name]
4143-00-4 [RN]
Benzoic acid, 2,4-dihydroxy-, ethyl ester [ACD/Index Name]
Ethyl 2,4-dihydroxybenzoate [ACD/IUPAC Name]
Ethyl-2,4-dihydroxybenzoat [German] [ACD/IUPAC Name]
MFCD00157194 [MDL number]
"ETHYL 2,4-DIHYDROXYBENZOATE"
[4143-00-4]
10.1016/j.bmc.2012.05.019
2,4-Dihydroxy-benzoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

541052_ALDRICH [DBID]
ZINC00338209 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 358.5±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 147.2±13.1 °C
Index of Refraction: 1.574
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.81
ACD/KOC (pH 5.5): 578.72
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 42.97
ACD/KOC (pH 7.4): 489.39
Polar Surface Area: 67 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 140.7±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  1195
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8540.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-010  atm-m3/mole
   Group Method:   3.70E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.330E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -7.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0666
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0496  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7168
   Biowin6 (MITI Non-Linear Model):   0.8174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8295
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 10.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.00389 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.0867 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.9
      Log Koc:  2.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.012E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.653  years  
  Kb Half-Life at pH 7:      36.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.313 (BCF = 20.57)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.258E+006  hours   (5.243E+004 days)
    Half-Life from Model Lake : 1.373E+007  hours   (5.72E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.0105          1.38         1000       
   Water     18.8            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.157           3.24e+003    0          
     Persistence Time: 723 hr




                    

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