PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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]
More...

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

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




                    

Click to predict properties on the Chemicalize site






Advertisement