3-Ethylbenzonitrile C9H9N structure

C9H9N structure
Molecular Formula C9H9N
Average mass 131.174 Da
Density 1.0±0.1 g/cm3
Boiling Point 215.8±9.0 °C at 760 mmHg
Flash Point 84.0±11.2 °C
Molar Refractivity 40.6±0.4 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 38.9±5.0 dyne/cm
Molar Volume 132.7±5.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-26508]
    • Safety:

      20/21/22 Novochemy
      [NC-26508]
      20/21/36/37/39 Novochemy
      [NC-26508]
      GHS07; GHS09 Novochemy
      [NC-26508]
      H332; H403 Novochemy
      [NC-26508]
      Irritant SynQuest 3737-1-Y9, 57952
      P332+P313; P305+P351+P338 Novochemy
      [NC-26508]
      R52/53 Novochemy
      [NC-26508]
      Warning Novochemy
      [NC-26508]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 215.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 84.0±11.2 °C
Index of Refraction: 1.524
Molar Refractivity: 40.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.35
ACD/KOC (pH 5.5): 700.95
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.35
ACD/KOC (pH 7.4): 700.95
Polar Surface Area: 24 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 132.7±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) = 2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 230.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 21.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0773 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 310.4
 log Kow used: 2.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 57.539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.63E-005 atm-m3/mole
 Group Method: 7.39E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.298E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.58 (KowWin est)
 Log Kaw used: -2.506 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.086
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0468
 Biowin2 (Non-Linear Model) : 0.9983
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7521 (weeks )
 Biowin4 (Primary Survey Model) : 3.5247 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3711
 Biowin6 (MITI Non-Linear Model): 0.3425
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2530
 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): 9.73 Pa (0.073 mm Hg)
 Log Koa (Koawin est ): 5.086
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.08E-007 
 Octanol/air (Koa) model: 2.99E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.11E-005 
 Mackay model : 2.47E-005 
 Octanol/air (Koa) model: 2.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.7355 E-12 cm3/molecule-sec
 Half-Life = 6.163 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 73.957 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.79E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 307.1
 Log Koc: 2.487 

 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 = 1.285 (BCF = 19.29)
 log Kow used: 2.58 (estimated)

 Volatilization from Water:
 Henry LC: 7.39E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 10.24 hours
 Half-Life from Model Lake : 207.8 hours (8.657 days)

 Removal In Wastewater Treatment:
 Total removal: 6.93 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.16 percent
 Total to Air: 3.67 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.4 148 1000 
 Water 23.9 360 1000 
 Soil 69.5 720 1000 
 Sediment 0.19 3.24e+003 0 
 Persistence Time: 433 hr




 

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