2-Methoxybenzamide C8H9NO2 structure

C8H9NO2 structure
Molecular Formula C8H9NO2
Average mass 151.163 Da
Density 1.1±0.1 g/cm3
Boiling Point 289.5±23.0 °C at 760 mmHg
Flash Point 155.7±18.9 °C
Molar Refractivity 41.9±0.3 cm3
Polarizability 16.6±0.5 10-24cm3
Surface Tension 43.0±3.0 dyne/cm
Molar Volume 132.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A12520
      26-36/37 Alfa Aesar A12520
      H302-H315-H319-H335 Alfa Aesar A12520
      IRRITANT Matrix Scientific 057111
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12520
      Warning Alfa Aesar A12520
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12520
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 289.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 155.7±18.9 °C
Index of Refraction: 1.546
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.23
ACD/KOC (pH 5.5): 61.71
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.23
ACD/KOC (pH 7.4): 61.71
Polar Surface Area: 52 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 132.1±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) = 0.28
 Log Kow (Exper. database match) = 0.86
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 319.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 105.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000111 (Modified Grain method)
 Subcooled liquid VP: 0.000681 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): 1.382e+004
 log Kow used: 0.86 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2500 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11298 mg/L
 Wat Sol (Exper. database match) = 2500.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.31E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.598E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.86 (exp database)
 Log Kaw used: -8.271 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.131
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0176
 Biowin2 (Non-Linear Model) : 0.9970
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7528 (weeks )
 Biowin4 (Primary Survey Model) : 3.9122 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6176
 Biowin6 (MITI Non-Linear Model): 0.7048
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0151
 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): 0.0908 Pa (0.000681 mm Hg)
 Log Koa (Koawin est ): 9.131
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.3E-005 
 Octanol/air (Koa) model: 0.000332 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00119 
 Mackay model : 0.00264 
 Octanol/air (Koa) model: 0.0259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.4325 E-12 cm3/molecule-sec
 Half-Life = 0.477 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.722 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 37.47
 Log Koc: 1.574 

 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: 0.86 (expkow database)

 Volatilization from Water:
 Henry LC: 1.31E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.495E+006 hours (2.29E+005 days)
 Half-Life from Model Lake : 5.995E+007 hours (2.498E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 0.00297 11.4 1000 
 Water 35.6 360 1000 
 Soil 64.3 720 1000 
 Sediment 0.0697 3.24e+003 0 
 Persistence Time: 601 hr




 

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