4′-Nitroacetanilide C8H8N2O3 structure

C8H8N2O3 structure
Molecular Formula C8H8N2O3
Average mass 180.161 Da
Density 1.3±0.1 g/cm3
Boiling Point 408.9±28.0 °C at 760 mmHg
Flash Point 201.1±24.0 °C
Molar Refractivity 47.1±0.3 cm3
Polarizability 18.7±0.5 10-24cm3
Surface Tension 55.4±3.0 dyne/cm
Molar Volume 134.4±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 408.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 201.1±24.0 °C
Index of Refraction: 1.618
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.92
ACD/KOC (pH 5.5): 179.86
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.92
ACD/KOC (pH 7.4): 179.86
Polar Surface Area: 75 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 134.4±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) = 1.64
 Log Kow (Exper. database match) = 1.66
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 361.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 138.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.44E-007 (Modified Grain method)
 MP (exp database): 216 deg C
 BP (exp database): 100 @ 0.008 mm Hg deg C
 Subcooled liquid VP: 6.98E-005 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): 855.9
 log Kow used: 1.66 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2200 mg/L (25 deg C)
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3990.4 mg/L
 Wat Sol (Exper. database match) = 2200.00
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.44E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.784E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.66 (exp database)
 Log Kaw used: -9.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.661
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5669
 Biowin2 (Non-Linear Model) : 0.6532
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5772 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6849 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1485
 Biowin6 (MITI Non-Linear Model): 0.0243
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4071
 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): 0.00931 Pa (6.98E-005 mm Hg)
 Log Koa (Koawin est ): 10.661
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000322 
 Octanol/air (Koa) model: 0.0112 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0115 
 Mackay model : 0.0251 
 Octanol/air (Koa) model: 0.474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.6538 E-12 cm3/molecule-sec
 Half-Life = 6.467 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 77.610 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.95
 Log Koc: 1.643 

 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 = 0.578 (BCF = 3.786)
 log Kow used: 1.66 (expkow database)

 Volatilization from Water:
 Henry LC: 2.44E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.221E+007 hours (1.342E+006 days)
 Half-Life from Model Lake : 3.514E+008 hours (1.464E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.94 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 0.000293 155 1000 
 Water 29.7 900 1000 
 Soil 70.2 1.8e+003 1000 
 Sediment 0.0832 8.1e+003 0 
 Persistence Time: 1.26e+003 hr




 

Click to predict properties on the Chemicalize site