butylamine, n-propyl- C7H17N structure

C7H17N structure
Molecular Formula C7H17N
Average mass 115.217 Da
Density 0.8±0.1 g/cm3
Boiling Point 142.0±8.0 °C at 760 mmHg
Flash Point 26.8±10.2 °C
Molar Refractivity 38.1±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 24.1±3.0 dyne/cm
Molar Volume 152.9±3.0 cm3
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      916 (estimated with error: 83) NIST Spectra mainlib_1854
      847 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 20193219; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, N.L.; Svetlova, N.I.; Grigor’eva, D.N., Gas-chromatographic separation of secondary normal alphatic amines, J. Anal. Chem. USSR (Engl. Transl.), 35(10), 1980, 1280-1285, In original 1976-1981.) 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: 142.0±8.0 °C at 760 mmHg
Vapour Pressure: 5.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 26.8±10.2 °C
Index of Refraction: 1.412
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.83
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: 24.1±3.0 dyne/cm
Molar Volume: 152.9±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) = 2.28
 Log Kow (Exper. database match) = 2.12
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 139.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): -41.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.43 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.645e+004
 log Kow used: 2.12 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13147 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: 7.39E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.926E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.12 (exp database)
 Log Kaw used: -2.552 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.672
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9550
 Biowin2 (Non-Linear Model) : 0.9870
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2673 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9939 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6505
 Biowin6 (MITI Non-Linear Model): 0.7505
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6665
 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): 788 Pa (5.91 mm Hg)
 Log Koa (Koawin est ): 4.672
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.81E-009 
 Octanol/air (Koa) model: 1.15E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.38E-007 
 Mackay model : 3.05E-007 
 Octanol/air (Koa) model: 9.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 88.4133 E-12 cm3/molecule-sec
 Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.452 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.21E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 286
 Log Koc: 2.456 

 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 = 0.932 (BCF = 8.559)
 log Kow used: 2.12 (expkow database)

 Volatilization from Water:
 Henry LC: 7.39E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.6 hours
 Half-Life from Model Lake : 194.7 hours (8.114 days)

 Removal In Wastewater Treatment:
 Total removal: 6.02 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.21 percent
 Total to Air: 3.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.693 2.9 1000 
 Water 30.7 208 1000 
 Soil 68.5 416 1000 
 Sediment 0.111 1.87e+003 0 
 Persistence Time: 238 hr




 

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