nitroanisole C7H7NO3 structure – Flashcards

Flashcard maker : Darren Farr

Molecular Formula C7H7NO3
Average mass 153.135 Da
Density 1.2±0.1 g/cm3
Boiling Point 277.0±0.0 °C at 760 mmHg
Flash Point 127.0±21.8 °C
Molar Refractivity 39.5±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 42.3±3.0 dyne/cm
Molar Volume 125.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      9-10 °C Alfa Aesar
      9-10 °C Manchester Organics G18266
      9.4 °C Oxford University Chemical Safety Data (No longer updated) More details
      9.4 °C Jean-Claude Bradley Open Melting Point Dataset 15053
      10 °C Jean-Claude Bradley Open Melting Point Dataset 13994, 2969
      10.5 °C Jean-Claude Bradley Open Melting Point Dataset 20942
      9-10 °C Alfa Aesar A19518
      10 °C Biosynth W-100313
    • Experimental Boiling Point:

      272-273 °C Alfa Aesar
      272-273 °C Manchester Organics G18266
      277 °C Oxford University Chemical Safety Data (No longer updated) More details
      272-273 °C Alfa Aesar A19518
      273 °C Biosynth W-100313
    • Experimental Flash Point:

      9 °C TCI N0125
      142 °C Alfa Aesar
      200 °C Oxford University Chemical Safety Data (No longer updated) More details
      142 °C Alfa Aesar
      200 °C Biosynth W-100313
      142 °F (61.1111 °C)
      Alfa Aesar A19518
    • Experimental Gravity:

      20 g/mL Merck Millipore 1660
      20 g/l Merck Millipore 1660, 806227
      1.254 g/mL Biosynth W-100313
      1.254 g/mL Alfa Aesar A19518
      200 g/mL Biosynth W-100313
    • Experimental Refraction Index:

      1.561 Alfa Aesar A19518
    • Experimental Solubility:

      -1.96 Egon Willighagen
  • Miscellaneous
    • Appearance:

      yellow to amber liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 740 mg kg-1, ORL-MUS LD50 1300 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45-22 Alfa Aesar A19518
      53-45 Alfa Aesar A19518
      6.1 Alfa Aesar A19518
      Danger Alfa Aesar A19518
      Danger Biosynth W-100313
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A19518
      GHS07; GHS08 Biosynth W-100313
      H302; H350 Biosynth W-100313
      H350-H302 Alfa Aesar A19518
      P201; P308+P313 Biosynth W-100313
      P281-P264-P301+P312-P308+P313-P405-P501a Alfa Aesar A19518
      Safety glasses, adequate ventilation. Handle as a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1265 (estimated with error: 89) NIST Spectra mainlib_118565, replib_228560, replib_188078
    • Retention Index (Normal Alkane):

      1296 (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: 91236; 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):

      1367.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 91236; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 277.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 127.0±21.8 °C
Index of Refraction: 1.543
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.98
ACD/KOC (pH 5.5): 286.12
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.98
ACD/KOC (pH 7.4): 286.12
Polar Surface Area: 55 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 125.3±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) = 1.89
 Log Kow (Exper. database match) = 1.73
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 244.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 52.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00628 (Mean VP of Antoine & Grain methods)
 MP (exp database): 10.5 deg C
 BP (exp database): 277 deg C
 VP (exp database): 3.60E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 997.3
 log Kow used: 1.73 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1690 mg/L (30 deg C)
 Exper. Ref: GROSS,PM ET AL (1933)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 496.74 mg/L
 Wat Sol (Exper. database match) = 1690.00
 Exper. Ref: GROSS,PM ET AL (1933)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.26E-006 atm-m3/mole
 Group Method: 3.62E-005 atm-m3/mole
 Exper Database: 4.29E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.269E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.73 (exp database)
 Log Kaw used: -4.756 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 6.486
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5015
 Biowin2 (Non-Linear Model) : 0.6396
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6330 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5955 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2975
 Biowin6 (MITI Non-Linear Model): 0.0776
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3387
 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): 0.48 Pa (0.0036 mm Hg)
 Log Koa (Koawin est ): 6.486
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.25E-006 
 Octanol/air (Koa) model: 7.52E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000226 
 Mackay model : 0.0005 
 Octanol/air (Koa) model: 6.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.5172 E-12 cm3/molecule-sec
 Half-Life = 3.041 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 36.493 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000363 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 138.7
 Log Koc: 2.142 

 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 = 0.632 (BCF = 4.286)
 log Kow used: 1.73 (expkow database)

 Volatilization from Water:
 Henry LC: 4.29E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1690 hours (70.42 days)
 Half-Life from Model Lake : 1.854E+004 hours (772.6 days)

 Removal In Wastewater Treatment:
 Total removal: 2.09 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.97 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.63 73 1000 
 Water 33.8 900 1000 
 Soil 64.5 1.8e+003 1000 
 Sediment 0.0999 8.1e+003 0 
 Persistence Time: 860 hr


Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds