ChemSpider 2D Image | Ethylparaben | C9H10O3

Ethylparaben

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID13846749

More details:



Featured data source



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

120-47-8 [RN]
14255EXE39
204-399-4 [EINECS]
2-Ethoxybenzoic acid [ACD/IUPAC Name]
4-Hydroxybenzoate d'éthyle [French] [ACD/IUPAC Name]
4-hydroxybenzoic acid ethyl ester
4-Hydroxybenzoic acid, ethyl ester
Benzoic acid, 4-hydroxy-, ethyl ester [ACD/Index Name]
DH2190000
Ethyl 4-hydroxybenzoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00002353 [DBID]
111988_ALDRICH [DBID]
54660_FLUKA [DBID]
54789_FLUKA [DBID]
54790_FLUKA [DBID]
AI3-01341 [DBID]
AI3-30960 [DBID]
AIDS018056 [DBID]
AIDS-018056 [DBID]
AIDS026852 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 297.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 120.3±12.6 °C
Index of Refraction: 1.539
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.22
ACD/KOC (pH 5.5): 565.78
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 43.85
ACD/KOC (pH 7.4): 504.09
Polar Surface Area: 47 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 142.3±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) =  2.49
    Log Kow (Exper. database match) =  2.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-005  (Modified Grain method)
    MP  (exp database):  117 deg C
    BP  (exp database):  297.5 deg C
    Subcooled liquid VP: 0.000755 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):  1894
       log Kow used: 2.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  885 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1348.1 mg/L
    Wat Sol (Exper. database match) =  885.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-009  atm-m3/mole
   Group Method:   3.01E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (exp database)
  Log Kaw used:  -6.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0285  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8766  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7084
   Biowin6 (MITI Non-Linear Model):   0.8310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6534
 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):  0.101 Pa (0.000755 mm Hg)
  Log Koa (Koawin est  ): 9.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-005 
       Octanol/air (Koa) model:  0.00037 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.0287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5753 E-12 cm3/molecule-sec
      Half-Life =     0.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.6
      Log Koc:  2.365 

 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 = 1.202 (BCF = 15.92)
       log Kow used: 2.47 (expkow database)

 Volatilization from Water:
    Henry LC:  3.01E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.507E+005  hours   (1.045E+004 days)
    Half-Life from Model Lake : 2.736E+006  hours   (1.14E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.053           20.4         1000       
   Water     19.1            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.127           3.24e+003    0          
     Persistence Time: 736 hr




                    

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