TMPDA C7H18N2 structure

C7H18N2 structure
Molecular Formula C7H18N2
Average mass 130.231 Da
Density 0.8±0.1 g/cm3
Boiling Point 143.3±8.0 °C at 760 mmHg
Flash Point 31.7±0.0 °C
Molar Refractivity 41.9±0.3 cm3
Polarizability 16.6±0.5 10-24cm3
Surface Tension 27.2±3.0 dyne/cm
Molar Volume 158.6±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 143.3±8.0 °C at 760 mmHg
Vapour Pressure: 5.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 31.7±0.0 °C
Index of Refraction: 1.442
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 6 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 158.6±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) = 0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 141.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.29 (Mean VP of Antoine & Grain methods)
 BP (exp database): 144 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.982e+005
 log Kow used: 0.23 (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 : 3.19E-008 atm-m3/mole
 Group Method: 7.92E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.515E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.23 (KowWin est)
 Log Kaw used: -5.885 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.115
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2750
 Biowin2 (Non-Linear Model) : 0.0360
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4018 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.0838 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3049
 Biowin6 (MITI Non-Linear Model): 0.1755
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5539
 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): 647 Pa (4.85 mm Hg)
 Log Koa (Koawin est ): 6.115
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.64E-009 
 Octanol/air (Koa) model: 3.2E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.68E-007 
 Mackay model : 3.71E-007 
 Octanol/air (Koa) model: 2.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 159.8403 E-12 cm3/molecule-sec
 Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.803 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.69E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 118.1
 Log Koc: 2.072 

 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: 0.23 (estimated)

 Volatilization from Water:
 Henry LC: 7.92E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8438 hours (351.6 days)
 Half-Life from Model Lake : 9.214E+004 hours (3839 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 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 0.128 1.61 1000 
 Water 52.8 900 1000 
 Soil 47 1.8e+003 1000 
 Sediment 0.103 8.1e+003 0 
 Persistence Time: 595 hr




 

Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework


image
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out