Tris[4-(dimethylamino)phenyl]methylium C25H30N3 structure

Flashcard maker : Lily Taylor

Molecular Formula C25H30N3
Average mass 372.525 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      215 °C Jean-Claude Bradley Open Melting Point Dataset 16372

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: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#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: 9 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) = 0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 615.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 266.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.44E-014 (Modified Grain method)
 Subcooled liquid VP: 2.88E-011 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): 659.9
 log Kow used: 0.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.013677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.06E-016 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.784E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.98 (KowWin est)
 Log Kaw used: -13.903 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.883
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1597
 Biowin2 (Non-Linear Model) : 0.0012
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8663 (months )
 Biowin4 (Primary Survey Model) : 2.7343 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.4821
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -3.2863
 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): 3.84E-009 Pa (2.88E-011 mm Hg)
 Log Koa (Koawin est ): 14.883
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 781 
 Octanol/air (Koa) model: 187 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 443.3788 E-12 cm3/molecule-sec
 Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.369 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec
 Half-Life = 0.010 Days (at 7E11 mol/cm3)
 Half-Life = 14.127 Min
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.851E+006
 Log Koc: 6.455 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.98 (estimated)

 Volatilization from Water:
 Henry LC: 3.06E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.693E+012 hours (1.539E+011 days)
 Half-Life from Model Lake : 4.029E+013 hours (1.679E+012 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.000182 0.167 1000 
 Water 43.6 1.44e+003 1000 
 Soil 56.3 2.88e+003 1000 
 Sediment 0.0929 1.3e+004 0 
 Persistence Time: 1.27e+003 hr




 

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