Auramine C17H21N3 structure

C17H21N3 structure
Molecular Formula C17H21N3
Average mass 267.369 Da
Density 1.0±0.1 g/cm3
Boiling Point 406.2±30.0 °C at 760 mmHg
Flash Point 199.4±24.6 °C
Molar Refractivity 84.9±0.5 cm3
Polarizability 33.6±0.5 10-24cm3
Surface Tension 35.9±7.0 dyne/cm
Molar Volume 264.2±7.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 406.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.4±24.6 °C
Index of Refraction: 1.556
Molar Refractivity: 84.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 2.75
ACD/KOC (pH 5.5): 19.38
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 21.16
Polar Surface Area: 30 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 264.2±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) = 2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 386.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 138.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.91E-005 (Modified Grain method)
 MP (exp database): 136 deg C
 BP (exp database): 330.5 deg C
 Subcooled liquid VP: 0.000381 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): 53.54
 log Kow used: 2.98 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+004 mg/L ( deg C)
 Exper. Ref: GREEN,FJ (1990)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.7652 mg/L
 Wat Sol (Exper. database match) = 10000.00
 Exper. Ref: GREEN,FJ (1990)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.64E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.912E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.98 (KowWin est)
 Log Kaw used: -6.827 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.807
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2097
 Biowin2 (Non-Linear Model) : 0.0053
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0987 (months )
 Biowin4 (Primary Survey Model) : 2.8860 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1856
 Biowin6 (MITI Non-Linear Model): 0.0029
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.3954
 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): 0.0508 Pa (0.000381 mm Hg)
 Log Koa (Koawin est ): 9.807
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.91E-005 
 Octanol/air (Koa) model: 0.00157 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00213 
 Mackay model : 0.0047 
 Octanol/air (Koa) model: 0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 205.0592 E-12 cm3/molecule-sec
 Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.626 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.475E+004
 Log Koc: 4.394 

 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 = 1.597 (BCF = 39.56)
 log Kow used: 2.98 (estimated)

 Volatilization from Water:
 Henry LC: 3.64E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.63E+005 hours (1.096E+004 days)
 Half-Life from Model Lake : 2.869E+006 hours (1.196E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 5.52 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.40 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 0.0126 1.25 1000 
 Water 12.6 1.44e+003 1000 
 Soil 87.1 2.88e+003 1000 
 Sediment 0.301 1.3e+004 0 
 Persistence Time: 2.14e+003 hr




 

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