Nitrocyclopentane C5H9NO2 structure

C5H9NO2 structure
Molecular Formula C5H9NO2
Average mass 115.131 Da
Density 1.1±0.1 g/cm3
Boiling Point 181.1±7.0 °C at 760 mmHg
Flash Point 67.2±0.0 °C
Molar Refractivity 29.2±0.4 cm3
Polarizability 11.6±0.5 10-24cm3
Surface Tension 35.3±5.0 dyne/cm
Molar Volume 105.6±5.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 181.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 67.2±0.0 °C
Index of Refraction: 1.464
Molar Refractivity: 29.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.82
ACD/KOC (pH 5.5): 122.69
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.36
ACD/KOC (pH 7.4): 113.08
Polar Surface Area: 46 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 35.3±5.0 dyne/cm
Molar Volume: 105.6±5.0 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) = 0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 379.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): 143.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.73E-008 (Modified Grain method)
 Subcooled liquid VP: 7.43E-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): 7.388e+004
 log Kow used: 0.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6419.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.20E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.784E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.17 (KowWin est)
 Log Kaw used: -11.883 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.053
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6923
 Biowin2 (Non-Linear Model) : 0.7957
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9425 (weeks )
 Biowin4 (Primary Survey Model) : 3.6802 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4487
 Biowin6 (MITI Non-Linear Model): 0.5608
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0422
 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): 9.91E-005 Pa (7.43E-007 mm Hg)
 Log Koa (Koawin est ): 12.053
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0303 
 Octanol/air (Koa) model: 0.277 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.522 
 Mackay model : 0.708 
 Octanol/air (Koa) model: 0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.0867 E-12 cm3/molecule-sec
 Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.087 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.615 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 66.75
 Log Koc: 1.824 

 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: 0.17 (estimated)

 Volatilization from Water:
 Henry LC: 3.2E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.972E+010 hours (8.216E+008 days)
 Half-Life from Model Lake : 2.151E+011 hours (8.963E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.71e-006 12.2 1000 
 Water 38.2 360 1000 
 Soil 61.7 720 1000 
 Sediment 0.0709 3.24e+003 0 
 Persistence Time: 584 hr




 

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