3-Nitropropiophenone C9H9NO3 structure

C9H9NO3 structure
Molecular Formula C9H9NO3
Average mass 179.173 Da
Density 1.2±0.1 g/cm3
Boiling Point 254.5±13.0 °C at 760 mmHg
Flash Point 106.3±12.6 °C
Molar Refractivity 47.5±0.3 cm3
Polarizability 18.8±0.5 10-24cm3
Surface Tension 45.5±3.0 dyne/cm
Molar Volume 149.3±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 254.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 106.3±12.6 °C
Index of Refraction: 1.549
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.82
ACD/KOC (pH 5.5): 228.05
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.82
ACD/KOC (pH 7.4): 228.05
Polar Surface Area: 63 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 149.3±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) = 1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 292.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 80.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000847 (Modified Grain method)
 Subcooled liquid VP: 0.00287 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): 459.1
 log Kow used: 1.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1070.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.14E-008 atm-m3/mole
 Group Method: 1.28E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.350E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.98 (KowWin est)
 Log Kaw used: -5.677 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.657
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3640
 Biowin2 (Non-Linear Model) : 0.0761
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6111 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4586 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1919
 Biowin6 (MITI Non-Linear Model): 0.0360
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2052
 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): 0.383 Pa (0.00287 mm Hg)
 Log Koa (Koawin est ): 7.657
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.84E-006 
 Octanol/air (Koa) model: 1.11E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000283 
 Mackay model : 0.000627 
 Octanol/air (Koa) model: 0.000891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.4530 E-12 cm3/molecule-sec
 Half-Life = 7.361 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 88.333 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000455 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 102.9
 Log Koc: 2.013 

 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 = -0.014 (BCF = 0.9693)
 log Kow used: 1.98 (estimated)

 Volatilization from Water:
 Henry LC: 1.28E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6124 hours (255.2 days)
 Half-Life from Model Lake : 6.692E+004 hours (2788 days)

 Removal In Wastewater Treatment:
 Total removal: 2.23 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.13 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.889 177 1000 
 Water 25.8 900 1000 
 Soil 73.2 1.8e+003 1000 
 Sediment 0.0971 8.1e+003 0 
 Persistence Time: 1.16e+003 hr




 

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