N-Methyl-1-propen-2-amine C4H9N structure

C4H9N structure
Molecular Formula C4H9N
Average mass 71.121 Da
Density 0.7±0.1 g/cm3
Boiling Point 79.9±9.0 °C at 760 mmHg
Flash Point -9.2±14.2 °C
Molar Refractivity 23.7±0.3 cm3
Polarizability 9.4±0.5 10-24cm3
Surface Tension 18.7±3.0 dyne/cm
Molar Volume 98.3±3.0 cm3

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

Density: 0.7±0.1 g/cm3
Boiling Point: 79.9±9.0 °C at 760 mmHg
Vapour Pressure: 87.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.1±3.0 kJ/mol
Flash Point: -9.2±14.2 °C
Index of Refraction: 1.398
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.40
Polar Surface Area: 12 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 18.7±3.0 dyne/cm
Molar Volume: 98.3±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) = 0.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 59.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -90.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 201 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.276e+005
log Kow used: 0.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6352e+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 : 4.57E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.742E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.73 (KowWin est)
Log Kaw used: -2.729 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.459
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8675
Biowin2 (Non-Linear Model) : 0.9572
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0664 (weeks )
Biowin4 (Primary Survey Model) : 3.7884 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5470
Biowin6 (MITI Non-Linear Model): 0.5705
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7072
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): 2.64E+004 Pa (198 mm Hg)
Log Koa (Koawin est ): 3.459
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-010 
Octanol/air (Koa) model: 7.06E-010 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.1E-009 
Mackay model : 9.09E-009 
Octanol/air (Koa) model: 5.65E-008 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.2408 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.348 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi): 6.6E-009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 38.21
Log Koc: 1.582 
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: 0.73 (estimated)
Volatilization from Water:
Henry LC: 4.57E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.66 hours
Half-Life from Model Lake : 198 hours (8.249 days)
Removal In Wastewater Treatment:
Total removal: 4.23 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 2.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.588 2.42 1000 
Water 47.6 360 1000 
Soil 51.8 720 1000 
Sediment 0.0914 3.24e+003 0 
Persistence Time: 276 hr

Click to predict properties on the Chemicalize site

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