ChemSpider 2D Image | 3-Ethylbenzoic acid | C9H10O2

3-Ethylbenzoic acid

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID86848

More details:

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

3-Ethylbenzoesäure [German] [ACD/IUPAC Name]
3-Ethylbenzoic acid [ACD/IUPAC Name]
3-Ethyl-benzoic acid
619-20-5 [RN]
Acide 3-éthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-ethyl- [ACD/Index Name]
[619-20-5] [RN]
2393-20-6 [RN]
25567-10-6 [RN]
3-ethyl benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NK9G60IQ0A [DBID]
CCRIS 4693 [DBID]
NSC 2214 [DBID]
NSC 59887 [DBID]
NSC59887 [DBID]
UNII:NK9G60IQ0A [DBID]
UNII-NK9G60IQ0A [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: 278.7±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 128.5±16.2 °C
    Index of Refraction: 1.547
    Molar Refractivity: 42.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 4.61
    ACD/KOC (pH 5.5): 45.94
    ACD/LogD (pH 7.4): -0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.18
    Polar Surface Area: 37 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 134.8±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)
    Subcooled liquid VP: 0.00486 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):  246.5
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-007  atm-m3/mole
   Group Method:   7.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.355E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -5.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9076
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8803  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6199
   Biowin6 (MITI Non-Linear Model):   0.7331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5186
 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):  0.648 Pa (0.00486 mm Hg)
  Log Koa (Koawin est  ): 8.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-006 
       Octanol/air (Koa) model:  3.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000167 
       Mackay model           :  0.00037 
       Octanol/air (Koa) model:  0.00245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9431 E-12 cm3/molecule-sec
      Half-Life =     3.634 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.35
      Log Koc:  1.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9492  hours   (395.5 days)
    Half-Life from Model Lake : 1.037E+005  hours   (4319 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.956           87.2         1000       
   Water     19.1            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.27            3.24e+003    0          
     Persistence Time: 668 hr

    Click to predict properties on the Chemicalize site


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