nitrocyclohexene C6H9NO2 structure

C6H9NO2 structure
Molecular Formula C6H9NO2
Average mass 127.141 Da
Density 1.1±0.1 g/cm3
Boiling Point 233.4±0.0 °C at 760 mmHg
Flash Point 79.4±0.0 °C
Molar Refractivity 33.5±0.4 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 37.2±5.0 dyne/cm
Molar Volume 114.8±5.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1073 (estimated with error: 83) NIST Spectra mainlib_92256
    • Retention Index (Linear):

      1174 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 2562370; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
      1784 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 2562370; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 233.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.495
Molar Refractivity: 33.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.56
ACD/KOC (pH 5.5): 212.99
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.56
ACD/KOC (pH 7.4): 212.99
Polar Surface Area: 46 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 114.8±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) = 0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 395.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 155.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method)
 Subcooled liquid VP: 2.44E-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): 3.001e+004
 log Kow used: 0.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4462.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.82E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.293E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.58 (KowWin est)
 Log Kaw used: -11.495 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.075
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6865
 Biowin2 (Non-Linear Model) : 0.7666
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9160 (weeks )
 Biowin4 (Primary Survey Model) : 3.6628 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4067
 Biowin6 (MITI Non-Linear Model): 0.5139
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1552
 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): 3.25E-005 Pa (2.44E-007 mm Hg)
 Log Koa (Koawin est ): 12.075
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0922 
 Octanol/air (Koa) model: 0.292 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.769 
 Mackay model : 0.881 
 Octanol/air (Koa) model: 0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 57.2637 E-12 cm3/molecule-sec
 Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.241 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 613.9
 Log Koc: 2.788 

 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: 0.58 (estimated)

 Volatilization from Water:
 Henry LC: 7.82E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.476E+009 hours (3.531E+008 days)
 Half-Life from Model Lake : 9.246E+010 hours (3.853E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 9.14e-006 2.03 1000 
 Water 37.1 360 1000 
 Soil 62.8 720 1000 
 Sediment 0.0703 3.24e+003 0 
 Persistence Time: 592 hr




 

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