(1E)-N-Methylethanimine C3H7N structure

Flashcard maker : Elizabeth Bates

C3H7N structure
Molecular Formula C3H7N
Average mass 57.094 Da
Density 0.7±0.1 g/cm3
Boiling Point 52.8±13.0 °C at 760 mmHg
Flash Point -23.7±20.7 °C
Molar Refractivity 19.0±0.5 cm3
Polarizability 7.6±0.5 10-24cm3
Surface Tension 20.0±7.0 dyne/cm
Molar Volume 82.7±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      477 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 64611401; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 52.8±13.0 °C at 760 mmHg
Vapour Pressure: 275.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.4±3.0 kJ/mol
Flash Point: -23.7±20.7 °C
Index of Refraction: 1.377
Molar Refractivity: 19.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.29
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 50.68
Polar Surface Area: 12 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 20.0±7.0 dyne/cm
Molar Volume: 82.7±7.0 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) = 0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 31.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): -123.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 596 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.292e+004
 log Kow used: 0.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6835.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.44E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.462E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.48 (KowWin est)
 Log Kaw used: -0.580 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.060
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7204
 Biowin2 (Non-Linear Model) : 0.9001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0730 (weeks )
 Biowin4 (Primary Survey Model) : 3.7654 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4924
 Biowin6 (MITI Non-Linear Model): 0.6935
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5111
 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): 7.95E+004 Pa (596 mm Hg)
 Log Koa (Koawin est ): 1.060
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.78E-011 
 Octanol/air (Koa) model: 2.82E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.36E-009 
 Mackay model : 3.02E-009 
 Octanol/air (Koa) model: 2.25E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.2433 E-12 cm3/molecule-sec
 Half-Life = 4.768 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 57.216 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.19E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 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: 0.48 (estimated)

 Volatilization from Water:
 Henry LC: 0.00644 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8398 hours (50.39 min)
 Half-Life from Model Lake : 72.52 hours (3.022 days)

 Removal In Wastewater Treatment:
 Total removal: 71.87 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.69 percent
 Total to Air: 71.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 42.6 114 1000 
 Water 53.3 360 1000 
 Soil 4 720 1000 
 Sediment 0.1 3.24e+003 0 
 Persistence Time: 119 hr




 

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