tetraethylenepentamine C8H23N5 structure

C8H23N5 structure
Molecular Formula C8H23N5
Average mass 189.302 Da
Density 1.0±0.1 g/cm3
Boiling Point 341.5±0.0 °C at 760 mmHg
Flash Point 185.0±0.0 °C
Molar Refractivity 57.0±0.3 cm3
Polarizability 22.6±0.5 10-24cm3
Surface Tension 41.2±3.0 dyne/cm
Molar Volume 194.4±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 341.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 185.0±0.0 °C
Index of Refraction: 1.498
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -2.48
ACD/LogD (pH 5.5): -7.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 194.4±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) = -3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 319.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 112.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00021 (Modified Grain method)
 MP (exp database): -30 deg C
 BP (exp database): 341.5 deg C
 VP (exp database): 8.00E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -3.16 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.54e+006 mg/L ( deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 6540000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.79E-020 atm-m3/mole
 Group Method: 4.15E-023 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.231E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -3.16 (KowWin est)
 Log Kaw used: -17.943 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.783
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.4266
 Biowin2 (Non-Linear Model) : 0.9972
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9030 (weeks )
 Biowin4 (Primary Survey Model) : 3.7910 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7107
 Biowin6 (MITI Non-Linear Model): 0.2837
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.9305
 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): 0.000107 Pa (8E-007 mm Hg)
 Log Koa (Koawin est ): 14.783
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0281 
 Octanol/air (Koa) model: 149 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.504 
 Mackay model : 0.692 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 316.4722 E-12 cm3/molecule-sec
 Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 24.334 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1098
 Log Koc: 3.040 

 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: -3.16 (estimated)

 Volatilization from Water:
 Henry LC: 4.15E-023 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.941E+019 hours (8.088E+017 days)
 Half-Life from Model Lake : 2.118E+020 hours (8.823E+018 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 9.79e-016 0.811 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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