3-Ethoxybenzoic acid C9H10O3 structure – Flashcards

Flashcard maker : Malcolm Bright

C9H10O3 structure
Molecular Formula C9H10O3
Average mass 166.174 Da
Density 1.2±0.1 g/cm3
Boiling Point 305.6±15.0 °C at 760 mmHg
Flash Point 124.1±13.9 °C
Molar Refractivity 44.5±0.3 cm3
Polarizability 17.6±0.5 10-24cm3
Surface Tension 43.5±3.0 dyne/cm
Molar Volume 142.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      135-137 °C Alfa Aesar
      137 °C Jean-Claude Bradley Open Melting Point Dataset 19154
      136 °C Jean-Claude Bradley Open Melting Point Dataset 3891
      135-137 °C Alfa Aesar L05721
    • Experimental LogP:

      2.551 Vitas-M STK397542
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L05721
      36/37/38 Alfa Aesar L05721
      H315-H319-H335 Alfa Aesar L05721
      IRRITANT Matrix Scientific 028186
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L05721
      Warning Alfa Aesar L05721
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L05721
  • Gas Chromatography
    • Retention Index (Kovats):

      1439 (estimated with error: 89) NIST Spectra mainlib_6285

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

Density: 1.2±0.1 g/cm3
Boiling Point: 305.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 124.1±13.9 °C
Index of Refraction: 1.537
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: 2.55
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 14.65
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 142.5±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) = 2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 298.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 87.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000157 (Modified Grain method)
 MP (exp database): 137 deg C
 Subcooled liquid VP: 0.00211 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): 521.9
 log Kow used: 2.45 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 277.27 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 : 8.52E-009 atm-m3/mole
 Group Method: 4.99E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.578E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.45 (KowWin est)
 Log Kaw used: -6.458 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.908
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9772
 Biowin2 (Non-Linear Model) : 0.9951
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8617 (weeks )
 Biowin4 (Primary Survey Model) : 3.6929 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8727
 Biowin6 (MITI Non-Linear Model): 0.9187
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8444
 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): 0.281 Pa (0.00211 mm Hg)
 Log Koa (Koawin est ): 8.908
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.07E-005 
 Octanol/air (Koa) model: 0.000199 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000385 
 Mackay model : 0.000852 
 Octanol/air (Koa) model: 0.0156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.5599 E-12 cm3/molecule-sec
 Half-Life = 0.852 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.219 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000619 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.03
 Log Koc: 1.279 

 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: 2.45 (estimated)

 Volatilization from Water:
 Henry LC: 4.99E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.513E+004 hours (630.3 days)
 Half-Life from Model Lake : 1.651E+005 hours (6880 days)

 Removal In Wastewater Treatment:
 Total removal: 2.96 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.86 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 0.579 20.4 1000 
 Water 21.9 360 1000 
 Soil 77.4 720 1000 
 Sediment 0.141 3.24e+003 0 
 Persistence Time: 610 hr


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