2-Anilino-phenylacetic acid C14H13NO2 structure

C14H13NO2 structure
Molecular Formula C14H13NO2
Average mass 227.258 Da
Density 1.2±0.1 g/cm3
Boiling Point 407.4±28.0 °C at 760 mmHg
Flash Point 200.2±24.0 °C
Molar Refractivity 66.7±0.3 cm3
Polarizability 26.5±0.5 10-24cm3
Surface Tension 55.4±3.0 dyne/cm
Molar Volume 182.9±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-38794]
    • Safety:

      20/21/22 Novochemy
      [NC-38794]
      20/21/36/37/39 Novochemy
      [NC-38794]
      GHS07; GHS09 Novochemy
      [NC-38794]
      H304; H332; H403 Novochemy
      [NC-38794]
      P301+P310; P337+P313 Novochemy
      [NC-38794]
      R22 Novochemy
      [NC-38794]
      Warning Novochemy
      [NC-38794]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 200.2±24.0 °C
Index of Refraction: 1.650
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 7.12
ACD/KOC (pH 5.5): 59.73
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.01
Polar Surface Area: 49 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 182.9±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) = 2.73
 Log Kow (Exper. database match) = 3.49
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 386.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 140.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.22E-006 (Modified Grain method)
 Subcooled liquid VP: 1.78E-005 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): 81.77
 log Kow used: 3.49 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 202.16 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 : 8.62E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.461E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.49 (exp database)
 Log Kaw used: -9.453 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.943
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6611
 Biowin2 (Non-Linear Model) : 0.7097
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8738 (weeks )
 Biowin4 (Primary Survey Model) : 3.7334 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0778
 Biowin6 (MITI Non-Linear Model): 0.0403
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0174
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00237 Pa (1.78E-005 mm Hg)
 Log Koa (Koawin est ): 12.943
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00126 
 Octanol/air (Koa) model: 2.15 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0437 
 Mackay model : 0.0918 
 Octanol/air (Koa) model: 0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 201.2205 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.638 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 304.8
 Log Koc: 2.484 

 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: 3.49 (expkow database)

 Volatilization from Water:
 Henry LC: 8.62E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.024E+008 hours (4.266E+006 days)
 Half-Life from Model Lake : 1.117E+009 hours (4.654E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 12.81 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 12.62 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 0.000158 1.28 1000 
 Water 16.2 360 1000 
 Soil 83.1 720 1000 
 Sediment 0.703 3.24e+003 0 
 Persistence Time: 784 hr




 

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