3-Methylpentanenitrile C6H11N structure

C6H11N structure
Molecular Formula C6H11N
Average mass 97.158 Da
Density 0.8±0.1 g/cm3
Boiling Point 150.2±8.0 °C at 760 mmHg
Flash Point 46.0±4.3 °C
Molar Refractivity 29.7±0.3 cm3
Polarizability 11.8±0.5 10-24cm3
Surface Tension 27.0±3.0 dyne/cm
Molar Volume 121.3±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 150.2±8.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 46.0±4.3 °C
Index of Refraction: 1.405
Molar Refractivity: 29.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.40
ACD/KOC (pH 5.5): 131.41
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.40
ACD/KOC (pH 7.4): 131.41
Polar Surface Area: 24 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 121.3±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) = 1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 151.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): -45.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.69 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2092
 log Kow used: 1.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6280 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.49E-005 atm-m3/mole
 Group Method: 1.28E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.255E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.75 (KowWin est)
 Log Kaw used: -2.411 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.161
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0083
 Biowin2 (Non-Linear Model) : 0.9981
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9021 (weeks )
 Biowin4 (Primary Survey Model) : 3.6424 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5437
 Biowin6 (MITI Non-Linear Model): 0.6798
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5631
 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): 449 Pa (3.37 mm Hg)
 Log Koa (Koawin est ): 4.161
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.68E-009 
 Octanol/air (Koa) model: 3.56E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.41E-007 
 Mackay model : 5.34E-007 
 Octanol/air (Koa) model: 2.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9880 E-12 cm3/molecule-sec
 Half-Life = 5.380 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 64.563 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.88E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 45.73
 Log Koc: 1.660 

 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 = 0.644 (BCF = 4.405)
 log Kow used: 1.75 (estimated)

 Volatilization from Water:
 Henry LC: 0.000128 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.514 hours
 Half-Life from Model Lake : 142.8 hours (5.95 days)

 Removal In Wastewater Treatment:
 Total removal: 8.01 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.88 percent
 Total to Air: 6.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 11 129 1000 
 Water 33.4 360 1000 
 Soil 55.6 720 1000 
 Sediment 0.0933 3.24e+003 0 
 Persistence Time: 313 hr




 

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