2-Methyl-2-nitrohexane C7H15NO2 structure

C7H15NO2 structure
Molecular Formula C7H15NO2
Average mass 145.199 Da
Density 0.9±0.1 g/cm3
Boiling Point 194.5±9.0 °C at 760 mmHg
Flash Point 61.2±11.5 °C
Molar Refractivity 40.5±0.3 cm3
Polarizability 16.0±0.5 10-24cm3
Surface Tension 29.1±3.0 dyne/cm
Molar Volume 156.9±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 194.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 61.2±11.5 °C
Index of Refraction: 1.429
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.71
ACD/KOC (pH 5.5): 440.86
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.71
ACD/KOC (pH 7.4): 440.86
Polar Surface Area: 46 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 156.9±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) = 1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 386.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 149.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.43E-008 (Modified Grain method)
 Subcooled liquid VP: 4.49E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7029
 log Kow used: 1.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 404.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.651E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.23 (KowWin est)
 Log Kaw used: -11.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.511
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6024
 Biowin2 (Non-Linear Model) : 0.7414
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9623 (weeks )
 Biowin4 (Primary Survey Model) : 3.7524 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4850
 Biowin6 (MITI Non-Linear Model): 0.5758
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4143
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.99E-005 Pa (4.49E-007 mm Hg)
 Log Koa (Koawin est ): 12.511
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0501 
 Octanol/air (Koa) model: 0.796 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.644 
 Mackay model : 0.8 
 Octanol/air (Koa) model: 0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.4768 E-12 cm3/molecule-sec
 Half-Life = 2.389 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.671 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 783.8
 Log Koc: 2.894 

 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 = 0.246 (BCF = 1.764)
 log Kow used: 1.23 (estimated)

 Volatilization from Water:
 Henry LC: 1.28E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.531E+009 hours (2.305E+008 days)
 Half-Life from Model Lake : 6.034E+010 hours (2.514E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.85e-006 57.3 1000 
 Water 32.4 360 1000 
 Soil 67.6 720 1000 
 Sediment 0.0688 3.24e+003 0 
 Persistence Time: 626 hr




 

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