Mauveine A C26H23N4 structure

C26H23N4 structure
Molecular Formula C26H23N4
Average mass 391.487 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: 4
#H bond donors: 3
#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: 55 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) = 5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 600.91 (Adapted Stein & Brown method)
 Melting Pt (deg C): 259.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.9E-013 (Modified Grain method)
 Subcooled liquid VP: 6.98E-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): 0.005061
 log Kow used: 5.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.099316 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.48E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.934E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.53 (KowWin est)
 Log Kaw used: -15.460 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.990
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3311
 Biowin2 (Non-Linear Model) : 0.0319
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9364 (months )
 Biowin4 (Primary Survey Model) : 2.9340 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.5700
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5809
 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): 9.31E-009 Pa (6.98E-011 mm Hg)
 Log Koa (Koawin est ): 20.990
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 322 
 Octanol/air (Koa) model: 2.4E+008 
 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 = 383.3146 E-12 cm3/molecule-sec
 Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.091 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 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 : 4.306E+006
 Log Koc: 6.634 

 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 = 3.560 (BCF = 3628)
 log Kow used: 5.53 (estimated)

 Volatilization from Water:
 Henry LC: 8.48E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.366E+014 hours (5.692E+012 days)
 Half-Life from Model Lake : 1.49E+015 hours (6.21E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 88.65 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 87.90 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 6.01e-007 0.67 1000 
 Water 3.93 1.44e+003 1000 
 Soil 60.4 2.88e+003 1000 
 Sediment 35.6 1.3e+004 0 
 Persistence Time: 4.35e+003 hr




 

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