1,1,7,7-tetramethyldiethylenetriamine C8H21N3 structure

C8H21N3 structure
Molecular Formula C8H21N3
Average mass 159.272 Da
Density 0.9±0.1 g/cm3
Boiling Point 193.0±8.0 °C at 760 mmHg
Flash Point 54.8±13.1 °C
Molar Refractivity 50.1±0.3 cm3
Polarizability 19.9±0.5 10-24cm3
Surface Tension 29.8±3.0 dyne/cm
Molar Volume 183.9±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 193.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 54.8±13.1 °C
Index of Refraction: 1.458
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): -4.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 19 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 183.9±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) = -0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 202.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 14.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.326 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.78 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.21E-012 atm-m3/mole
 Group Method: 3.46E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.832E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.78 (KowWin est)
 Log Kaw used: -9.531 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.751
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4150
 Biowin2 (Non-Linear Model) : 0.0699
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3620 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.0852 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3012
 Biowin6 (MITI Non-Linear Model): 0.0962
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3507
 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): 39.9 Pa (0.299 mm Hg)
 Log Koa (Koawin est ): 8.751
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.53E-008 
 Octanol/air (Koa) model: 0.000138 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.72E-006 
 Mackay model : 6.02E-006 
 Octanol/air (Koa) model: 0.0109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 242.7953 E-12 cm3/molecule-sec
 Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.529 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.37E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 226.7
 Log Koc: 2.355 

 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: -0.78 (estimated)

 Volatilization from Water:
 Henry LC: 3.46E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.136E+008 hours (8.898E+006 days)
 Half-Life from Model Lake : 2.33E+009 hours (9.707E+007 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 4.84e-005 1.06 1000 
 Water 46.3 900 1000 
 Soil 53.6 1.8e+003 1000 
 Sediment 0.0891 8.1e+003 0 
 Persistence Time: 974 hr




 

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