Cyclobutanamine C4H9N structure

C4H9N structure
Molecular Formula C4H9N
Average mass 71.121 Da
Density 0.9±0.1 g/cm3
Boiling Point 81.4±8.0 °C at 760 mmHg
Flash Point -4.4±0.0 °C
Molar Refractivity 22.0±0.3 cm3
Polarizability 8.7±0.5 10-24cm3
Surface Tension 34.3±3.0 dyne/cm
Molar Volume 78.5±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 81.4±8.0 °C at 760 mmHg
Vapour Pressure: 81.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.2±3.0 kJ/mol
Flash Point: -4.4±0.0 °C
Index of Refraction: 1.472
Molar Refractivity: 22.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 78.5±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) = 0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 94.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): -49.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 80.2 (Mean VP of Antoine & Grain methods)
 BP (exp database): 82 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.838e+005
 log Kow used: 0.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.514e+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 : 7.82E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.955E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.65 (KowWin est)
 Log Kaw used: -3.495 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.145
 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) : 0.6055
 Biowin6 (MITI Non-Linear Model): 0.6831
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6928
 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): 1.03E+004 Pa (77.5 mm Hg)
 Log Koa (Koawin est ): 4.145
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.9E-010 
 Octanol/air (Koa) model: 3.43E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.05E-008 
 Mackay model : 2.32E-008 
 Octanol/air (Koa) model: 2.74E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 29.8298 E-12 cm3/molecule-sec
 Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.303 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.69E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 11.87
 Log Koc: 1.074 

 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: 0.65 (estimated)

 Volatilization from Water:
 Henry LC: 7.82E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 64 hours (2.667 days)
 Half-Life from Model Lake : 768.9 hours (32.04 days)

 Removal In Wastewater Treatment:
 Total removal: 2.30 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.27 8.61 1000 
 Water 46.3 360 1000 
 Soil 52.3 720 1000 
 Sediment 0.0883 3.24e+003 0 
 Persistence Time: 332 hr




 

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