2-Anisidine C7H9NO structure

Flashcard maker : Ewan Knight

C7H9NO structure
Molecular FormulaC7H9NO
Average mass123.152 Da
Density1.1±0.1 g/cm3
Boiling Point225.0±0.0 °C at 760 mmHg
Flash Point98.9±0.0 °C
Molar Refractivity37.2±0.3 cm3
Polarizability14.7±0.5 10-24cm3
Surface Tension39.3±3.0 dyne/cm
Molar Volume115.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      5-6 °C Alfa Aesar
      5 °C Oxford University Chemical Safety Data (No longer updated) More details
      5 °C Jean-Claude Bradley Open Melting Point Dataset 15276
      6.2 °C Jean-Claude Bradley Open Melting Point Dataset 26567
      6 °C Jean-Claude Bradley Open Melting Point Dataset 13579, 8176
      5-6 °C Matrix Scientific
      5-6 °C Alfa Aesar A10288
      5-6 °C Matrix Scientific 075608
      3-6 °C Oakwood 043317
      4 °C Biosynth W-100344
      3-6 °C LabNetwork LN00173828
    • Experimental Boiling Point:

      224-225 °C Alfa Aesar
      437 F (225 °C)
      NIOSH BZ5410000
      225 °C Oxford University Chemical Safety Data (No longer updated) More details
      224-225 °C Matrix Scientific
      224-225 °C Alfa Aesar A10288
      224-225 °C Matrix Scientific 075608
      225 °C Oakwood 043317
      225 °C Biosynth W-100344
      225 °C LabNetwork LN00173828
    • Experimental Ionization Potent:

      7.44 Ev NIOSH BZ5410000
    • Experimental Vapor Pressure:

      <0.1 mmHg NIOSH BZ5410000
    • Experimental LogP:

      1.092 Vitas-M STL169147
    • Experimental Flash Point:

      6 °C TCI A0486
      98 °C Oxford University Chemical Safety Data (No longer updated) More details
      98 °C Alfa Aesar
      100 °C Biosynth W-100344
      98 °F (36.6667 °C)
      Alfa Aesar A10288
      100 °C Oakwood 043317
      111 °C LabNetwork LN00173828
    • Experimental Freezing Point:

      41 F (5 °C)
      NIOSH BZ5410000
    • Experimental Gravity:

      20 g/mL Merck Millipore 1892
      20 g/l Merck Millipore 1892, 800461
      1.092 g/mL Biosynth W-100344
      1.092 g/mL Alfa Aesar A10288
      1.095 g/mL Matrix Scientific 075608
      1.092 g/mL Oakwood 043317
      1.092 g/mL Fluorochem
      100 g/mL Biosynth W-100344
      1.092 g/l Fluorochem 043317
    • Experimental Refraction Index:

      1.574 Alfa Aesar A10288
  • Miscellaneous
    • Appearance:

      Red or yellow, oily liquid with an amine-like odor. [Note: A solid below 41F.] NIOSH BZ5410000
      reddish or brown liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, acid anhydrides,chloroformates, acids, some plastics, rubber. Air sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2000 mg kg-1, ORL-RBT LD50 870 mg kg-1, ORL-BWD LD50 422 mg kg-1, ORL-MUS LD50 1400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45-23/24/25-68 Alfa Aesar A10288
      53-45 Alfa Aesar A10288
      6.1 Alfa Aesar A10288
      Danger Alfa Aesar A10288
      Danger Biosynth W-100344
      DANGER: POISON, cancer risk, causes liver damage Alfa Aesar A10288
      GHS06; GHS08 Biosynth W-100344
      H301; H311; H331; H341; H350 Biosynth W-100344
      H301-H311-H331-H350-H341 Alfa Aesar A10288
      IRRITANT Matrix Scientific 075608
      P201; P261; P280; P301+P310; P311 Biosynth W-100344
      P201-P309-P310 Alfa Aesar A10288
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates eyes, lungs, may be harmful if swallowed Alfa Aesar 43840, 43841
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH BZ5410000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH BZ5410000
    • Symptoms:

      Headache, dizziness; cyanosis; red blood cell Heinz bodies; [potential occupational carcinogen] NIOSH BZ5410000
    • Target Organs:

      Blood, kidneys, liver, cardiovascular system, central nervous system Cancer Site [in animals: tumors of the thyroid gland, bladder & kidneys] NIOSH BZ5410000
    • Incompatibility:

      Strong oxidizers NIOSH BZ5410000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH BZ5410000
    • Exposure Limits:

      NIOSH REL : Ca TWA 0.5 mg/m 3 [skin] See Appendix A OSHA PEL : TWA 0.5 mg/m 3 [skin] NIOSH BZ5410000
  • Gas Chromatography
    • Retention Index (Kovats):

      1181 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 90040; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Dolecka, E.; Raczynska, E.D.; Drapala, T., Retention indices and basicity of N1N1-dimethyl-N2-phenylformamidines ortho-substituent effect, J. Chem. Soc. Perkin Trans. 2:, , 1988, 257-260.) NIST Spectra mainlib_290951, replib_221292, replib_228459, nist ri
    • Retention Index (Normal Alkane):

      1136 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 90040; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1142.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 90040; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1946 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 90040; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 225.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 98.9±0.0 °C
Index of Refraction: 1.555
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 119.58
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.47
ACD/KOC (pH 7.4): 132.41
Polar Surface Area: 35 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 115.7±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) = 1.16
 Log Kow (Exper. database match) = 1.18
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 224.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 28.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.107 (Mean VP of Antoine & Grain methods)
 MP (exp database): 6.2 deg C
 BP (exp database): 224 deg C
 VP (exp database): 8.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9598
 log Kow used: 1.18 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.13E-007 atm-m3/mole
 Group Method: 1.77E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.807E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.18 (exp database)
 Log Kaw used: -5.335 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.515
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5871
 Biowin2 (Non-Linear Model) : 0.8322
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7339 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6388 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4166
 Biowin6 (MITI Non-Linear Model): 0.3933
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2750
 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): 10.7 Pa (0.08 mm Hg)
 Log Koa (Koawin est ): 6.515
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.81E-007 
 Octanol/air (Koa) model: 8.04E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.02E-005 
 Mackay model : 2.25E-005 
 Octanol/air (Koa) model: 6.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 93.9446 E-12 cm3/molecule-sec
 Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.366 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.63E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 32.54
 Log Koc: 1.512 

 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 = 0.209 (BCF = 1.617)
 log Kow used: 1.18 (expkow database)

 Volatilization from Water:
 Henry LC: 1.77E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 368.2 hours (15.34 days)
 Half-Life from Model Lake : 4110 hours (171.3 days)

 Removal In Wastewater Treatment:
 Total removal: 2.01 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 percent
 Total to Air: 0.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.236 2.73 1000 
 Water 47.4 900 1000 
 Soil 52.3 1.8e+003 1000 
 Sediment 0.105 8.1e+003 0 
 Persistence Time: 602 hr




 

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