Phenyl nitrate C6H5NO3 structure

C6H5NO3 structure
Molecular Formula C6H5NO3
Average mass 139.109 Da
Density 1.3±0.1 g/cm3
Boiling Point 194.6±13.0 °C at 760 mmHg
Flash Point 93.0±21.8 °C
Molar Refractivity 34.3±0.3 cm3
Polarizability 13.6±0.5 10-24cm3
Surface Tension 44.1±3.0 dyne/cm
Molar Volume 109.7±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 194.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 93.0±21.8 °C
Index of Refraction: 1.538
Molar Refractivity: 34.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.09
ACD/KOC (pH 5.5): 540.02
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.09
ACD/KOC (pH 7.4): 540.02
Polar Surface Area: 55 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 109.7±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) = 2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 203.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.303 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 627.5
 log Kow used: 2.49 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1490.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.38E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.838E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.49 (KowWin est)
 Log Kaw used: -3.012 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.502
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8094
 Biowin2 (Non-Linear Model) : 0.9444
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9138 (weeks )
 Biowin4 (Primary Survey Model) : 3.6519 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3394
 Biowin6 (MITI Non-Linear Model): 0.2912
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5771
 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): 37.1 Pa (0.278 mm Hg)
 Log Koa (Koawin est ): 5.502
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.09E-008 
 Octanol/air (Koa) model: 7.8E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.92E-006 
 Mackay model : 6.47E-006 
 Octanol/air (Koa) model: 6.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2437 E-12 cm3/molecule-sec
 Half-Life = 43.892 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.7E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 268
 Log Koc: 2.428 

 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 = 1.220 (BCF = 16.58)
 log Kow used: 2.49 (estimated)

 Volatilization from Water:
 Henry LC: 2.38E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 30.22 hours (1.259 days)
 Half-Life from Model Lake : 428.5 hours (17.86 days)

 Removal In Wastewater Treatment:
 Total removal: 4.32 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.94 percent
 Total to Air: 1.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.15 1.05e+003 1000 
 Water 25.5 360 1000 
 Soil 67.2 720 1000 
 Sediment 0.175 3.24e+003 0 
 Persistence Time: 464 hr




 

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