2-Phenylbutanenitrile C10H11N structure – Flashcards

Flashcard maker : Rebecca Baker

Molecular Formula C10H11N
Average mass 145.201 Da
Density 1.0±0.1 g/cm3
Boiling Point 237.1±9.0 °C at 760 mmHg
Flash Point 105.0±0.0 °C
Molar Refractivity 45.0±0.3 cm3
Polarizability 17.8±0.5 10-24cm3
Surface Tension 37.8±3.0 dyne/cm
Molar Volume 149.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      102-104 deg C / 7 mm (266.4742-269.2712 °C / 760 mmHg)
      Alfa Aesar
      102-104 °C / 7 mm (266.4742-269.2712 °C / 760 mmHg)
      Alfa Aesar A17093
      114-115 °C / 15 mmHg (256.3854-257.7195 °C / 760 mmHg)
      SynQuest 57870, 3637-1-Y3
    • Experimental Flash Point:

      105 °C Alfa Aesar
      105 °C Alfa Aesar
      105 °F (40.5556 °C)
      Alfa Aesar A17093
      105 °C SynQuest 57870, 3637-1-Y3
    • Experimental Gravity:

      0.975 g/mL Alfa Aesar A17093
      0.974 g/mL SynQuest 3637-1-Y3
    • Experimental Refraction Index:

      1.5086 Alfa Aesar A17093
      1.5086 SynQuest 57870, 3637-1-Y3
  • Miscellaneous
    • Safety:

      20/21/22-36/38 Alfa Aesar A17093
      6.1 Alfa Aesar A17093
      9-23-26-36/37 Alfa Aesar A17093
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A17093
      GHS07 Biosynth W-104332
      H302; H312; H332 Biosynth W-104332
      H302-H312-H332-H315-H319 Alfa Aesar A17093
      Harmful SynQuest 3637-1-Y3, 57870
      P261-P280-P305+P351+P338-P304+P340-P362-P501a Alfa Aesar A17093
      P280 Biosynth W-104332
      Warning Alfa Aesar A17093
      Warning Biosynth W-104332
  • Gas Chromatography
    • Retention Index (Kovats):

      1273 (estimated with error: 83) NIST Spectra mainlib_239600
    • Retention Index (Linear):

      1304 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; Start time: 4 min; CAS no: 769686; Active phase: DB-1; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 589, 1992, 231-239.) NIST Spectra nist ri
      2129 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 4 min; CAS no: 769686; Active phase: DB-Wax; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 589, 1992, 231-239.) 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: 237.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 105.0±0.0 °C
Index of Refraction: 1.514
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.25
ACD/KOC (pH 5.5): 390.01
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.25
ACD/KOC (pH 7.4): 390.01
Polar Surface Area: 24 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 149.4±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) = 2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 254.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 20.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0439 (Mean VP of Antoine & Grain methods)
 BP (exp database): 241 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 335.5
 log Kow used: 2.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 408.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.35E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.500E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.47 (KowWin est)
 Log Kaw used: -3.750 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.220
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1135
 Biowin2 (Non-Linear Model) : 0.9994
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8179 (weeks )
 Biowin4 (Primary Survey Model) : 3.5779 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4330
 Biowin6 (MITI Non-Linear Model): 0.4700
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5566
 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): 5.63 Pa (0.0422 mm Hg)
 Log Koa (Koawin est ): 6.220
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.33E-007 
 Octanol/air (Koa) model: 4.07E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.93E-005 
 Mackay model : 4.27E-005 
 Octanol/air (Koa) model: 3.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.3954 E-12 cm3/molecule-sec
 Half-Life = 1.672 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.069 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 578.3
 Log Koc: 2.762 

 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 = 1.203 (BCF = 15.95)
 log Kow used: 2.47 (estimated)

 Volatilization from Water:
 Henry LC: 4.35E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 163.4 hours (6.809 days)
 Half-Life from Model Lake : 1884 hours (78.49 days)

 Removal In Wastewater Treatment:
 Total removal: 3.25 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.91 percent
 Total to Air: 0.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.67 40.1 1000 
 Water 26.9 360 1000 
 Soil 70.2 720 1000 
 Sediment 0.179 3.24e+003 0 
 Persistence Time: 456 hr




 

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