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

Molecular FormulaC7H17N
Average mass115.217 Da
Density0.8±0.1 g/cm3
Boiling Point95.7±8.0 °C at 760 mmHg
Flash Point0.7±8.5 °C
Molar Refractivity38.1±0.3 cm3
Polarizability15.1±0.5 10-24cm3
Surface Tension22.5±3.0 dyne/cm
Molar Volume152.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      114 °C Matrix Scientific
      114 °C Matrix Scientific 007623
  • Miscellaneous
    • Safety:

      FLAMMABLE, CORROSIVE Matrix Scientific 007623
  • Gas Chromatography
    • Retention Index (Kovats):

      638 (estimated with error: 83) NIST Spectra mainlib_1855, replib_157073
    • Retention Index (Normal Alkane):

      749 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 10342979; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel’eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 95.7±8.0 °C at 760 mmHg
Vapour Pressure: 44.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: 0.7±8.5 °C
Index of Refraction: 1.415
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 22.5±3.0 dyne/cm
Molar Volume: 152.1±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) = 1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 90.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): -81.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 56.2 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.765e+004
 log Kow used: 1.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 40895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.13E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.081E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.86 (KowWin est)
 Log Kaw used: -2.335 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.195
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4874
 Biowin2 (Non-Linear Model) : 0.2994
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6897 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3935 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1852
 Biowin6 (MITI Non-Linear Model): 0.1490
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9683
 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): 7.19E+003 Pa (53.9 mm Hg)
 Log Koa (Koawin est ): 4.195
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.17E-010 
 Octanol/air (Koa) model: 3.85E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.51E-008 
 Mackay model : 3.34E-008 
 Octanol/air (Koa) model: 3.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 104.0179 E-12 cm3/molecule-sec
 Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.234 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.42E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 138.2
 Log Koc: 2.140 

 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 = 0.729 (BCF = 5.359)
 log Kow used: 1.86 (estimated)

 Volatilization from Water:
 Henry LC: 0.000113 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.657 hours
 Half-Life from Model Lake : 162.6 hours (6.776 days)

 Removal In Wastewater Treatment:
 Total removal: 7.47 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.95 percent
 Total to Air: 5.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.458 2.47 1000 
 Water 34.9 900 1000 
 Soil 64.5 1.8e+003 1000 
 Sediment 0.116 8.1e+003 0 
 Persistence Time: 455 hr


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