N-Isopropyl-2-methyl-2-propanamine C7H17N structure

C7H17N structure
Molecular Formula C7H17N
Average mass 115.217 Da
Density 0.8±0.1 g/cm3
Boiling Point 98.0±0.0 °C at 760 mmHg
Flash Point -3.3±0.0 °C
Molar Refractivity 38.0±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 21.7±3.0 dyne/cm
Molar Volume 153.3±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 98.0±0.0 °C at 760 mmHg
Vapour Pressure: 40.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: -3.3±0.0 °C
Index of Refraction: 1.410
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 21.7±3.0 dyne/cm
Molar Volume: 153.3±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) = 2.10
 Log Kow (Exper. database match) = 1.56
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 102.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): -59.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 40.8 (Mean VP of Antoine & Grain methods)
 BP (exp database): 98 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.949e+004
 log Kow used: 1.56 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 54228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.86E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.250E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.56 (exp database)
 Log Kaw used: -2.552 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.112
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6626
 Biowin2 (Non-Linear Model) : 0.6812
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7569 (weeks )
 Biowin4 (Primary Survey Model) : 3.5713 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4216
 Biowin6 (MITI Non-Linear Model): 0.3343
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1154
 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): 5.19E+003 Pa (38.9 mm Hg)
 Log Koa (Koawin est ): 4.112
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.78E-010 
 Octanol/air (Koa) model: 3.18E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.09E-008 
 Mackay model : 4.63E-008 
 Octanol/air (Koa) model: 2.54E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 81.8784 E-12 cm3/molecule-sec
 Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.568 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.36E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 155.5
 Log Koc: 2.192 

 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 = 0.501 (BCF = 3.171)
 log Kow used: 1.56 (expkow database)

 Volatilization from Water:
 Henry LC: 6.86E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 10.26 hours
 Half-Life from Model Lake : 201.9 hours (8.412 days)

 Removal In Wastewater Treatment:
 Total removal: 5.42 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 percent
 Total to Air: 3.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.703 3.13 1000 
 Water 38.8 360 1000 
 Soil 60.4 720 1000 
 Sediment 0.0952 3.24e+003 0 
 Persistence Time: 299 hr




 

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