m-cyanoanisole C8H7NO structure – Flashcards

Flashcard maker : David Dunn

Molecular Formula C8H7NO
Average mass 133.147 Da
Density 1.1±0.1 g/cm3
Boiling Point 233.2±0.0 °C at 760 mmHg
Flash Point 105.0±0.0 °C
Molar Refractivity 37.7±0.4 cm3
Polarizability 14.9±0.5 10-24cm3
Surface Tension 41.8±5.0 dyne/cm
Molar Volume 122.6±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      22-24 °C Alfa Aesar
      23 °C Jean-Claude Bradley Open Melting Point Dataset 4060
      22-24 °C Alfa Aesar B24171
      20-22 °C LabNetwork LN00183782
      20-22 °C Indofine
      [CS-642]
    • Experimental Boiling Point:

      110-111 deg C / 12 mm (258.8631-260.2162 °C / 760 mmHg)
      Alfa Aesar
      110-111 °C / 12 mm (258.8631-260.2162 °C / 760 mmHg)
      Alfa Aesar B24171
      111-112 °C / 13 mmHg (257.4099-258.7562 °C / 760 mmHg)
      SynQuest 57603, 4637-1-W1
      111-112 °C / 13 mm (257.4099-258.7562 °C / 760 mmHg)
      Oakwood
      [035585]
      111-112 °C / 13 mm (257.4099-258.7562 °C / 760 mmHg)
      LabNetwork LN00183782
    • Experimental Flash Point:

      105 °C Alfa Aesar
      105 °C Alfa Aesar
      105 °F (40.5556 °C)
      Alfa Aesar B24171
      105 °C Oakwood
      [035585]
      105 °C LabNetwork LN00183782
    • Experimental Gravity:

      1.089 g/mL Alfa Aesar B24171
      1.089 g/mL Oakwood
      [035585]
      1.089 g/mL Fluorochem
      1.089 g/l Fluorochem 035585
    • Experimental Refraction Index:

      1.5402 Alfa Aesar B24171
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-20570]
    • Safety:

      20/21/22 Novochemy
      [NC-20570]
      20/21/22-36/38 Alfa Aesar B24171
      20/21/36/37/39 Novochemy
      [NC-20570]
      26-36/37 Alfa Aesar B24171
      6.1 Alfa Aesar B24171
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar B24171
      GHS07; GHS09 Novochemy
      [NC-20570]
      H302-H312-H332-H315-H319 Alfa Aesar B24171
      H332; H403 Novochemy
      [NC-20570]
      IRRITANT Matrix Scientific 084460
      Irritant SynQuest 4637-1-W1, 57603
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-20570]
      P261-P280-P305+P351+P338-P304+P340-P362-P501a Alfa Aesar B24171
      R52/53 Novochemy
      [NC-20570]
      Warning Alfa Aesar B24171
      Warning Novochemy
      [NC-20570]
  • Gas Chromatography
    • Retention Index (Kovats):

      1147 (estimated with error: 89) NIST Spectra mainlib_118642, replib_117903

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

Density: 1.1±0.1 g/cm3
Boiling Point: 233.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 105.0±0.0 °C
Index of Refraction: 1.527
Molar Refractivity: 37.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.64
ACD/KOC (pH 5.5): 201.66
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.64
ACD/KOC (pH 7.4): 201.66
Polar Surface Area: 33 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 122.6±5.0 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) = 1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 230.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 27.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0675 (Modified Grain method)
 Subcooled liquid VP: 0.0704 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): 2003
 log Kow used: 1.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 317.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.08E-006 atm-m3/mole
 Group Method: 3.62E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.904E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.62 (KowWin est)
 Log Kaw used: -3.900 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.520
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1231
 Biowin2 (Non-Linear Model) : 0.9997
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7644 (weeks )
 Biowin4 (Primary Survey Model) : 3.6676 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6162
 Biowin6 (MITI Non-Linear Model): 0.6766
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5528
 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): 9.39 Pa (0.0704 mm Hg)
 Log Koa (Koawin est ): 5.520
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.2E-007 
 Octanol/air (Koa) model: 8.13E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.15E-005 
 Mackay model : 2.56E-005 
 Octanol/air (Koa) model: 6.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.6445 E-12 cm3/molecule-sec
 Half-Life = 2.935 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 35.218 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 69.86
 Log Koc: 1.844 

 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 = 0.548 (BCF = 3.533)
 log Kow used: 1.62 (estimated)

 Volatilization from Water:
 Henry LC: 3.62E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 19.84 hours
 Half-Life from Model Lake : 313.2 hours (13.05 days)

 Removal In Wastewater Treatment:
 Total removal: 3.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.89 percent
 Total to Air: 1.93 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.9 70.4 1000 
 Water 35.6 360 1000 
 Soil 58.4 720 1000 
 Sediment 0.0907 3.24e+003 0 
 Persistence Time: 360 hr




 

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