Ethyltryptamine C12H16N2 structure

C12H16N2 structure
Molecular Formula C12H16N2
Average mass 188.269 Da
Density 1.1±0.1 g/cm3
Boiling Point 356.2±17.0 °C at 760 mmHg
Flash Point 196.5±8.1 °C
Molar Refractivity 60.8±0.3 cm3
Polarizability 24.1±0.5 10-24cm3
Surface Tension 48.5±3.0 dyne/cm
Molar Volume 171.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 196.5±8.1 °C
Index of Refraction: 1.626
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 42 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 171.8±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) = 2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 339.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 104.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.73E-005 (Modified Grain method)
 MP (exp database): 97 deg C
 Subcooled liquid VP: 0.000236 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): 7094
 log Kow used: 2.17 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 510 mg/L ( deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 621.02 mg/L
 Wat Sol (Exper. database match) = 510.00
 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 : 2.35E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.652E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.17 (KowWin est)
 Log Kaw used: -8.017 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.187
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8664
 Biowin2 (Non-Linear Model) : 0.8831
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7327 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5509 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1699
 Biowin6 (MITI Non-Linear Model): 0.0856
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1950
 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): 0.0315 Pa (0.000236 mm Hg)
 Log Koa (Koawin est ): 10.187
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.53E-005 
 Octanol/air (Koa) model: 0.00378 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00343 
 Mackay model : 0.00757 
 Octanol/air (Koa) model: 0.232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 250.7607 E-12 cm3/molecule-sec
 Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.512 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0055 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.317E+004
 Log Koc: 4.120 

 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 = 0.975 (BCF = 9.432)
 log Kow used: 2.17 (estimated)

 Volatilization from Water:
 Henry LC: 2.35E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.419E+006 hours (1.424E+005 days)
 Half-Life from Model Lake : 3.729E+007 hours (1.554E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.44 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.34 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 0.00206 1.02 1000 
 Water 20.4 900 1000 
 Soil 79.5 1.8e+003 1000 
 Sediment 0.0982 8.1e+003 0 
 Persistence Time: 1.47e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out