phenylindole C14H11N structure

C14H11N structure
Molecular Formula C14H11N
Average mass 193.244 Da
Density 1.1±0.1 g/cm3
Boiling Point 328.6±15.0 °C at 760 mmHg
Flash Point 152.5±20.4 °C
Molar Refractivity 63.4±0.5 cm3
Polarizability 25.1±0.5 10-24cm3
Surface Tension 41.4±7.0 dyne/cm
Molar Volume 183.2±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-09482]
    • Safety:

      20/21/22 Novochemy
      [NC-09482]
      20/21/36/37/39 Novochemy
      [NC-09482]
      GHS07; GHS09 Novochemy
      [NC-09482]
      H304; H403 Novochemy
      [NC-09482]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-09482]
      R22 Novochemy
      [NC-09482]
      Warning Novochemy
      [NC-09482]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 328.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.5±20.4 °C
Index of Refraction: 1.608
Molar Refractivity: 63.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 889.88
ACD/KOC (pH 5.5): 4495.02
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 889.88
ACD/KOC (pH 7.4): 4495.02
Polar Surface Area: 5 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 183.2±7.0 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) = 3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 339.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): 101.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.31E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000239 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): 25.94
 log Kow used: 3.82 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.5908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.22E-009 atm-m3/mole
 Group Method: 2.62E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.225E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.82 (KowWin est)
 Log Kaw used: -6.881 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.701
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7836
 Biowin2 (Non-Linear Model) : 0.8873
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7941 (weeks )
 Biowin4 (Primary Survey Model) : 3.5738 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2276
 Biowin6 (MITI Non-Linear Model): 0.1504
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0045
 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): 0.0319 Pa (0.000239 mm Hg)
 Log Koa (Koawin est ): 10.701
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.41E-005 
 Octanol/air (Koa) model: 0.0123 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00339 
 Mackay model : 0.00748 
 Octanol/air (Koa) model: 0.497 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 157.3873 E-12 cm3/molecule-sec
 Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.816 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00543 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.841E+004
 Log Koc: 4.584 

 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 = 2.240 (BCF = 174)
 log Kow used: 3.82 (estimated)

 Volatilization from Water:
 Henry LC: 2.62E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3108 hours (129.5 days)
 Half-Life from Model Lake : 3.402E+004 hours (1418 days)

 Removal In Wastewater Treatment:
 Total removal: 22.58 percent
 Total biodegradation: 0.26 percent
 Total sludge adsorption: 22.31 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.157 1.63 1000 
 Water 23.9 360 1000 
 Soil 73.9 720 1000 
 Sediment 2.07 3.24e+003 0 
 Persistence Time: 476 hr




 

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