N-Methylbutylamine C5H13N structure

C5H13N structure
Molecular Formula C5H13N
Average mass 87.163 Da
Density 0.7±0.1 g/cm3
Boiling Point 91.5±3.0 °C at 760 mmHg
Flash Point 1.7±0.0 °C
Molar Refractivity 28.8±0.3 cm3
Polarizability 11.4±0.5 10-24cm3
Surface Tension 21.8±3.0 dyne/cm
Molar Volume 119.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-21/22-34 Alfa Aesar B23032
      3 Alfa Aesar B23032
      7-20-26-33-36/37/39-45-60 Alfa Aesar B23032
      Danger Alfa Aesar B23032
      Danger Biosynth W-108686
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B23032
      GHS02; GHS05; GHS06 Biosynth W-108686
      H225; H302; H311; H314; H332 Biosynth W-108686
      H225-H314-H302-H312 Alfa Aesar B23032
      P210; P280; P305+P351+P338; P310 Biosynth W-108686
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23032
  • Gas Chromatography
    • Retention Index (Kovats):

      717 (estimated with error: 83) NIST Spectra mainlib_230799, replib_636
      630 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 110689; Active phase: OV-101; Carrier gas: Ar; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osmialowski, K.; Halkiewicz, J.; Radecki, A.; Kaliszan, R., Quantum chemical parameters in correlation analysis of gas-liquid chromatographic retention indices of amines, J. Chromatogr., 346, 1985, 53-60.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      630 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 110689; Active phase: OV-101; Data type: Normal alkane RI; Authors: Qi, Y.; Yang, J.; Xu, L., correlation analysis of the structures and gas liquid chromatographic retention indices of amines, Chin. J. Anal. Chem., 28(2), 2000, 223-227.) 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: 91.5±3.0 °C at 760 mmHg
Vapour Pressure: 53.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 1.7±0.0 °C
Index of Refraction: 1.396
Molar Refractivity: 28.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 21.8±3.0 dyne/cm
Molar Volume: 119.9±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) = 1.30
 Log Kow (Exper. database match) = 1.33
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 93.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): -66.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 55 (Mean VP of Antoine & Grain methods)
 MP (exp database): -75 deg C
 BP (exp database): 91 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.418e+004
 log Kow used: 1.33 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1794e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.89E-005 atm-m3/mole
 Group Method: 4.35E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.698E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.33 (exp database)
 Log Kaw used: -2.799 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.129
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9683
 Biowin2 (Non-Linear Model) : 0.9912
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3293 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0343 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6352
 Biowin6 (MITI Non-Linear Model): 0.7412
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6145
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 7.03E+003 Pa (52.7 mm Hg)
 Log Koa (Koawin est ): 4.129
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.27E-010 
 Octanol/air (Koa) model: 3.3E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.54E-008 
 Mackay model : 3.42E-008 
 Octanol/air (Koa) model: 2.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 77.6780 E-12 cm3/molecule-sec
 Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.652 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.48E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 84.08
 Log Koc: 1.925 

 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 = 0.324 (BCF = 2.109)
 log Kow used: 1.33 (expkow database)

 Volatilization from Water:
 Henry LC: 4.35E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 13.52 hours
 Half-Life from Model Lake : 225.8 hours (9.407 days)

 Removal In Wastewater Treatment:
 Total removal: 4.19 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 2.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.893 3.3 1000 
 Water 39.3 208 1000 
 Soil 59.8 416 1000 
 Sediment 0.0809 1.87e+003 0 
 Persistence Time: 215 hr




 

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