tetrapropylammonium C12H28N structure

C12H28N structure
Molecular Formula C12H28N
Average mass 186.357 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: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -2.64
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.60
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.60
Polar Surface Area: 0 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) = -0.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 402.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.02E-007 (Modified Grain method)
Subcooled liquid VP: 7.3E-006 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): 8.427e+004
log Kow used: -0.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.86764 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Surfactants-cationic
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.03E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.170E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.25 (KowWin est)
Log Kaw used: -8.783 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.533
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6588
Biowin2 (Non-Linear Model) : 0.5896
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7873 (weeks )
Biowin4 (Primary Survey Model) : 3.5789 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5454
Biowin6 (MITI Non-Linear Model): 0.7139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2880
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000973 Pa (7.3E-006 mm Hg)
Log Koa (Koawin est ): 8.533
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00308 
Octanol/air (Koa) model: 8.38E-005 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.1 
Mackay model : 0.198 
Octanol/air (Koa) model: 0.00666 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.0005 E-12 cm3/molecule-sec
Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.674 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2793
Log Koc: 3.446 
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: -0.25 (estimated)
Volatilization from Water:
Henry LC: 4.03E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.983E+007 hours (8.264E+005 days)
Half-Life from Model Lake : 2.164E+008 hours (9.015E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00107 5.35 1000 
Water 38.7 360 1000 
Soil 61.2 720 1000 
Sediment 0.0712 3.24e+003 0 
Persistence Time: 580 hr

Click to predict properties on the Chemicalize site

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