propan-1-imine C3H6N structure

Flashcard maker : Lily Taylor

C3H6N structure
Molecular Formula C3H6N
Average mass Da
Density
Boiling Point 23.7±23.0 °C at 760 mmHg
Flash Point -31.9±22.6 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point: 23.7±23.0 °C at 760 mmHg
Vapour Pressure: 796.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.9±3.0 kJ/mol
Flash Point: -31.9±22.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.06
Polar Surface Area: 24 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 78.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): -67.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 93 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5582
 log Kow used: 1.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4159.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.89E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.252E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.63 (KowWin est)
 Log Kaw used: -0.799 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.429
 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) : 0.5414
 Biowin6 (MITI Non-Linear Model): 0.7732
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6167
 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): 1.2E+004 Pa (90.1 mm Hg)
 Log Koa (Koawin est ): 2.429
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.5E-010 
 Octanol/air (Koa) model: 6.59E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.02E-009 
 Mackay model : 2E-008 
 Octanol/air (Koa) model: 5.27E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7023 E-12 cm3/molecule-sec
 Half-Life = 2.889 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 34.668 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.45E-008 (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 = 0.553 (BCF = 3.576)
 log Kow used: 1.63 (estimated)

 Volatilization from Water:
 Henry LC: 0.00389 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8848 hours (53.09 min)
 Half-Life from Model Lake : 73.01 hours (3.042 days)

 Removal In Wastewater Treatment:
 Total removal: 61.09 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 0.97 percent
 Total to Air: 60.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 33.4 69.3 1000 
 Water 53.9 360 1000 
 Soil 12.5 720 1000 
 Sediment 0.138 3.24e+003 0 
 Persistence Time: 119 hr




 

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