(1E)-1-Propen-1-amine C3H7N structure

Flashcard maker : Kaitlynn Baldwin

C3H7N structure
Molecular FormulaC3H7N
Average mass57.094 Da
Density0.8±0.1 g/cm3
Boiling Point54.6±9.0 °C at 760 mmHg
Flash Point-16.2±14.0 °C
Molar Refractivity19.5±0.3 cm3
Polarizability7.7±0.5 10-24cm3
Surface Tension24.6±3.0 dyne/cm
Molar Volume75.3±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.8±0.1 g/cm3
Boiling Point: 54.6±9.0 °C at 760 mmHg
Vapour Pressure: 243.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.8±3.0 kJ/mol
Flash Point: -16.2±14.0 °C
Index of Refraction: 1.432
Molar Refractivity: 19.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.76
Polar Surface Area: 26 Å2
Polarizability: 7.7±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 75.3±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) = 0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 70.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): -71.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 129 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: 0.13 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8.336e+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 : 2.08E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.692E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.13 (KowWin est)
 Log Kaw used: -3.070 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.200
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8742
 Biowin2 (Non-Linear Model) : 0.9647
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0974 (weeks )
 Biowin4 (Primary Survey Model) : 3.8086 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5884
 Biowin6 (MITI Non-Linear Model): 0.6613
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7868
 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): 1.68E+004 Pa (126 mm Hg)
 Log Koa (Koawin est ): 3.200
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.79E-010 
 Octanol/air (Koa) model: 3.89E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.45E-009 
 Mackay model : 1.43E-008 
 Octanol/air (Koa) model: 3.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 54.9760 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 59.5360 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.335 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.156 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.04E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 32.9
 Log Koc: 1.517 

 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: 0.13 (estimated)

 Volatilization from Water:
 Henry LC: 2.08E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 22.04 hours
 Half-Life from Model Lake : 303.8 hours (12.66 days)

 Removal In Wastewater Treatment:
 Total removal: 2.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 1.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.818 4.26 1000 
 Water 48.5 360 1000 
 Soil 50.6 720 1000 
 Sediment 0.0898 3.24e+003 0 
 Persistence Time: 301 hr




 

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