Methyl 4-aminobenzoate C8H9NO2 structure

Flashcard maker : Lily Taylor

C8H9NO2 structure
Molecular Formula C8H9NO2
Average mass 151.163 Da
Density 1.2±0.1 g/cm3
Boiling Point 299.2±13.0 °C at 760 mmHg
Flash Point 154.9±17.4 °C
Molar Refractivity 42.3±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 46.2±3.0 dyne/cm
Molar Volume 129.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      114 °C TCI A0510
      110-111 °C (Literature) Indofine
      [01-1060]
      110-114 °C Alfa Aesar
      110-113 °C Merck Millipore 4642, 841464
      110.5 °C Jean-Claude Bradley Open Melting Point Dataset 19177, 28255, 28256, 28257, 28260
      114 °C Jean-Claude Bradley Open Melting Point Dataset 28255, 28256, 28257, 28260
      112 °C Jean-Claude Bradley Open Melting Point Dataset 7592
      110-114 °C Alfa Aesar A11715
      110-113 °C Oakwood 035825
      110-111 °C LabNetwork LN00008213
      110-111 °C (Literature) Indofine
      [01-1060]
      ,
      [01-1060]
      ,
      [19-1259]
    • Experimental LogP:

      1.414 Vitas-M STK397390
    • Experimental Solubility:

      -1.59 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      114 °C TCI
      114 °C TCI A0510
  • Miscellaneous
    • Appearance:

      white powder Novochemy
      [NC-30064]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30064]
      26-37 Alfa Aesar A11715
      36/37/38 Alfa Aesar A11715
      36/37/38 Novochemy
      [NC-30064]
      GHS07 Biosynth W-105072
      GHS07; GHS09 Novochemy
      [NC-30064]
      H315; H319; H335 Biosynth W-105072
      H315-H319-H335 Alfa Aesar A11715
      H332; H403 Novochemy
      [NC-30064]
      IRRITANT Matrix Scientific 075623
      P261; P305+P351+P338 Biosynth W-105072
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11715
      P309+P311; P211; P242 Novochemy
      [NC-30064]
      Warning Alfa Aesar A11715
      Warning Biosynth W-105072
      Warning Novochemy
      [NC-30064]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11715
      Xi Abblis Chemicals AB1004359
      Xn Novochemy
      [NC-30064]
  • Gas Chromatography
    • Retention Index (Kovats):

      1372 (estimated with error: 89) NIST Spectra mainlib_374474, replib_4757, replib_65114, replib_231831
    • Retention Index (Normal Alkane):

      1546 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 619454; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1509 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 619454; Active phase: JXR; Data type: Normal alkane RI; Authors: von Buchi, J.; Lorini, V.; Perlia, X., Gaschromatographische Untersuchung einiger homologer Reihen von Lokalanaesthetica, Pharm. Acta Helv., 47(65), 1972, 377-393.) NIST Spectra nist ri
      1511 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 619454; Active phase: JXR; Data type: Normal alkane RI; Authors: von Buchi, J.; Lorini, V.; Perlia, X., Gaschromatographische Untersuchung einiger homologer Reihen von Lokalanaesthetica, Pharm. Acta Helv., 47(65), 1972, 377-393.) NIST Spectra nist ri
    • Retention Index (Linear):

      1529 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 619454; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 299.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 154.9±17.4 °C
Index of Refraction: 1.566
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.88
ACD/KOC (pH 5.5): 152.51
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.89
ACD/KOC (pH 7.4): 152.65
Polar Surface Area: 52 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 129.6±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) = 1.31
 Log Kow (Exper. database match) = 1.37
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 263.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 55.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00193 (Modified Grain method)
 MP (exp database): 110-111 deg C
 Subcooled liquid VP: 0.0132 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): 5070
 log Kow used: 1.37 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3820 mg/L (37 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5709 mg/L
 Wat Sol (Exper. database match) = 3820.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.23E-008 atm-m3/mole
 Group Method: 7.39E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.572E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.37 (exp database)
 Log Kaw used: -6.299 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.669
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6160
 Biowin2 (Non-Linear Model) : 0.9541
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8704 (weeks )
 Biowin4 (Primary Survey Model) : 3.7502 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4817
 Biowin6 (MITI Non-Linear Model): 0.4704
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2688
 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): 1.76 Pa (0.0132 mm Hg)
 Log Koa (Koawin est ): 7.669
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.7E-006 
 Octanol/air (Koa) model: 1.15E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.16E-005 
 Mackay model : 0.000136 
 Octanol/air (Koa) model: 0.000916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 34.8020 E-12 cm3/molecule-sec
 Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.688 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 20.98
 Log Koc: 1.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.540E-003 L/mol-sec
 Kb Half-Life at pH 8: 8.648 years 
 Kb Half-Life at pH 7: 86.475 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.355 (BCF = 2.264)
 log Kow used: 1.37 (expkow database)

 Volatilization from Water:
 Henry LC: 7.39E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.741E+004 hours (4059 days)
 Half-Life from Model Lake : 1.063E+006 hours (4.428E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 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 0.133 7.38 1000 
 Water 32.1 360 1000 
 Soil 67.7 720 1000 
 Sediment 0.0718 3.24e+003 0 
 Persistence Time: 578 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.31
 Log Kow (Exper. database match) = 1.37
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 263.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 55.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00193 (Modified Grain method)
 MP (exp database): 110-111 deg C
 Subcooled liquid VP: 0.0132 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): 5070
 log Kow used: 1.37 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3820 mg/L (37 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5709 mg/L
 Wat Sol (Exper. database match) = 3820.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.23E-008 atm-m3/mole
 Group Method: 7.39E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.572E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.37 (exp database)
 Log Kaw used: -6.299 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.669
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6160
 Biowin2 (Non-Linear Model) : 0.9541
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8704 (weeks )
 Biowin4 (Primary Survey Model) : 3.7502 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4817
 Biowin6 (MITI Non-Linear Model): 0.4704
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2688
 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): 1.76 Pa (0.0132 mm Hg)
 Log Koa (Koawin est ): 7.669
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.7E-006 
 Octanol/air (Koa) model: 1.15E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.16E-005 
 Mackay model : 0.000136 
 Octanol/air (Koa) model: 0.000916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 34.8020 E-12 cm3/molecule-sec
 Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.688 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 20.98
 Log Koc: 1.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.540E-003 L/mol-sec
 Kb Half-Life at pH 8: 8.648 years 
 Kb Half-Life at pH 7: 86.475 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.355 (BCF = 2.264)
 log Kow used: 1.37 (expkow database)

 Volatilization from Water:
 Henry LC: 7.39E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.741E+004 hours (4059 days)
 Half-Life from Model Lake : 1.063E+006 hours (4.428E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 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 0.133 7.38 1000 
 Water 32.1 360 1000 
 Soil 67.7 720 1000 
 Sediment 0.0718 3.24e+003 0 
 Persistence Time: 578 hr




 

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