trityl cation C19H15 structure

C19H15 structure
Molecular Formula C19H15
Average mass 243.322 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 359.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 95.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.73E-005 (Modified Grain method)
 MP (exp database): 94 deg C
 BP (exp database): 359 deg C
 VP (exp database): 5.58E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 2.69E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.6639
 log Kow used: 5.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.02824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.87E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.378E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.37 (KowWin est)
 Log Kaw used: -2.801 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.171
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0702
 Biowin2 (Non-Linear Model) : 0.9960
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6504 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4414 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0987
 Biowin6 (MITI Non-Linear Model): 0.0785
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0222
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.4727
 BioHC Half-Life (days) : 29.6987

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00359 Pa (2.69E-005 mm Hg)
 Log Koa (Koawin est ): 8.171
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000836 
 Octanol/air (Koa) model: 3.64E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0293 
 Mackay model : 0.0627 
 Octanol/air (Koa) model: 0.0029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.8178 E-12 cm3/molecule-sec
 Half-Life = 0.676 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.114 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.445E+005
 Log Koc: 5.648 

 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 = 3.432 (BCF = 2706)
 log Kow used: 5.37 (estimated)

 Volatilization from Water:
 Henry LC: 3.87E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 25.24 hours (1.052 days)
 Half-Life from Model Lake : 406.5 hours (16.94 days)

 Removal In Wastewater Treatment:
 Total removal: 86.45 percent
 Total biodegradation: 0.73 percent
 Total sludge adsorption: 85.55 percent
 Total to Air: 0.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.42 16.2 1000 
 Water 7.87 900 1000 
 Soil 52.7 1.8e+003 1000 
 Sediment 39 8.1e+003 0 
 Persistence Time: 1.65e+003 hr




 

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