pamaquine C19H29N3O structure

C19H29N3O structure
Molecular Formula C19H29N3O
Average mass 315.453 Da
Density 1.1±0.1 g/cm3
Boiling Point 470.3±45.0 °C at 760 mmHg
Flash Point 238.2±28.7 °C
Molar Refractivity 99.2±0.3 cm3
Polarizability 39.3±0.5 10-24cm3
Surface Tension 41.7±3.0 dyne/cm
Molar Volume 299.9±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 470.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.2±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.72
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 5.62
Polar Surface Area: 37 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 299.9±3.0 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) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 416.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 159.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.22E-006 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 188 @ 1 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.213
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 592.99 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.58E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.451E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -11.455 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.185
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2903
Biowin2 (Non-Linear Model) : 0.0338
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0542 (months )
Biowin4 (Primary Survey Model) : 3.0733 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0345
Biowin6 (MITI Non-Linear Model): 0.0100
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1699
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): 0.000429 Pa (3.22E-006 mm Hg)
Log Koa (Koawin est ): 16.185
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00699 
Octanol/air (Koa) model: 3.76E+003 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.202 
Mackay model : 0.359 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 320.4056 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.036 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.28 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.656E+005
Log Koc: 5.424 
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 = 2.944 (BCF = 879.9)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 8.58E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.212E+010 hours (5.05E+008 days)
Half-Life from Model Lake : 1.322E+011 hours (5.509E+009 days)
Removal In Wastewater Treatment:
Total removal: 67.35 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 66.74 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 3.66e-007 0.801 1000 
Water 7.08 1.44e+003 1000 
Soil 81.1 2.88e+003 1000 
Sediment 11.9 1.3e+004 0 
Persistence Time: 3.24e+003 hr

Click to predict properties on the Chemicalize site

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