3-Tolunitrile C8H7N structure

Flashcard maker : Lily Taylor

C8H7N structure
Molecular Formula C8H7N
Average mass 117.148 Da
Density 1.0±0.1 g/cm3
Boiling Point 213.8±9.0 °C at 760 mmHg
Flash Point 86.7±0.0 °C
Molar Refractivity 35.9±0.4 cm3
Polarizability 14.2±0.5 10-24cm3
Surface Tension 39.6±5.0 dyne/cm
Molar Volume 116.1±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -27 °C Alfa Aesar
      -23 °C Jean-Claude Bradley Open Melting Point Dataset 13494, 19165
      -27 °C Jean-Claude Bradley Open Melting Point Dataset 7738
      -27 °C Alfa Aesar A13165
      -23 °C SynQuest 57939, 3737-1-X1
      -23 °C Oakwood 035881
      23 °C (Literature) LabNetwork LN00225516
    • Experimental Boiling Point:

      210 °C Alfa Aesar
      210 °C Alfa Aesar A13165
      99-101 °C SynQuest 57939, 3737-1-X1
      99-101 °C / 27 mm (216.2392-218.811 °C / 760 mmHg)
      Oakwood 035881
      99-101 °C / 20 mmHg (226.5332-229.1554 °C / 760 mmHg)
      (Literature) LabNetwork LN00225516
    • Experimental Flash Point:

      86 °C Alfa Aesar
      86 °C Alfa Aesar
      86 °F (30 °C)
      Alfa Aesar A13165
      86 °C SynQuest 57939, 3737-1-X1
      86 °C Oakwood 035881
      86 °C LabNetwork LN00225516
    • Experimental Gravity:

      20 g/mL Merck Millipore 1144
      20 g/l Merck Millipore 1144, 808268
      0.987 g/mL Alfa Aesar A13165
      0.987 g/mL SynQuest 3737-1-X1
      0.987 g/mL Oakwood 035881
      0.976 g/mL Fluorochem
      0.976 g/l Fluorochem 035881
    • Experimental Refraction Index:

      1.524 Alfa Aesar A13165
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-30634]
      colorless liquid Novochemy
      [NC-30634]
    • Safety:

      0 Alfa Aesar H54496
      20/21/36/37/39 Novochemy
      [NC-30634]
      22-36/37/38 Alfa Aesar H54496
      26-36/37 Alfa Aesar H54496
      26-37 Alfa Aesar A13165
      36/37/38 Novochemy
      [NC-30634]
      36/38 Alfa Aesar A13165
      GHS02; GHS07; GHS09 Novochemy
      [NC-30634]
      GHS07 Biosynth W-105055
      H315; H319; H335 Biosynth W-105055
      H315-H319 Alfa Aesar A13165
      H332; H403 Novochemy
      [NC-30634]
      Irritant SynQuest 3737-1-X1, 57939
      P261; P305+P351+P338 Biosynth W-105055
      P280g-P305+P351+P338 Alfa Aesar A13165
      P332+P313; P305+P351+P338 Novochemy
      [NC-30634]
      R52/53 Novochemy
      [NC-30634]
      Warning Alfa Aesar A13165
      Warning Biosynth W-105055
      Warning Novochemy
      [NC-30634]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13165
      WARNING: Irritates skin and eyes Alfa Aesar A13165
  • Gas Chromatography
    • Retention Index (Kovats):

      1071 (estimated with error: 83) NIST Spectra mainlib_118647, replib_2005, replib_228795
    • Retention Index (Lee):

      178.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 620224; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1094.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 620224; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 213.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 86.7±0.0 °C
Index of Refraction: 1.531
Molar Refractivity: 35.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.48
ACD/KOC (pH 5.5): 411.10
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.48
ACD/KOC (pH 7.4): 411.10
Polar Surface Area: 24 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 116.1±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) = 2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 211.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.187 (Mean VP of Antoine & Grain methods)
 MP (exp database): -23 deg C
 BP (exp database): 213 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 921.2
 log Kow used: 2.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 176.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.74E-005 atm-m3/mole
 Group Method: 4.77E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.129E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.09 (KowWin est)
 Log Kaw used: -2.630 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.720
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0534
 Biowin2 (Non-Linear Model) : 0.9986
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7831 (weeks )
 Biowin4 (Primary Survey Model) : 3.5450 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5096
 Biowin6 (MITI Non-Linear Model): 0.5412
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0826
 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): 23.1 Pa (0.173 mm Hg)
 Log Koa (Koawin est ): 4.720
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.3E-007 
 Octanol/air (Koa) model: 1.29E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.7E-006 
 Mackay model : 1.04E-005 
 Octanol/air (Koa) model: 1.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8023 E-12 cm3/molecule-sec
 Half-Life = 13.331 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.55E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 159
 Log Koc: 2.201 

 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 = 0.907 (BCF = 8.076)
 log Kow used: 2.09 (estimated)

 Volatilization from Water:
 Henry LC: 4.77E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 14.39 hours
 Half-Life from Model Lake : 247.7 hours (10.32 days)

 Removal In Wastewater Treatment:
 Total removal: 4.78 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.20 percent
 Total to Air: 2.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.13 320 1000 
 Water 28.5 360 1000 
 Soil 63.3 720 1000 
 Sediment 0.111 3.24e+003 0 
 Persistence Time: 411 hr




 

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