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




 

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