4-nitrostyrene C8H7NO2 structure

C8H7NO2 structure
Molecular Formula C8H7NO2
Average mass 149.147 Da
Density 1.2±0.1 g/cm3
Boiling Point 215.2±9.0 °C at 760 mmHg
Flash Point 85.3±11.5 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 44.0±3.0 dyne/cm
Molar Volume 127.2±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 215.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 85.3±11.5 °C
Index of Refraction: 1.603
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.91
ACD/KOC (pH 5.5): 986.25
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.91
ACD/KOC (pH 7.4): 986.25
Polar Surface Area: 46 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 127.2±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) = 0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 423.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 175.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1E-009 (Modified Grain method)
 Subcooled liquid VP: 3.7E-008 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): 2.766e+004
 log Kow used: 0.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 319.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.02E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.143E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.51 (KowWin est)
 Log Kaw used: -12.908 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.418
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6761
 Biowin2 (Non-Linear Model) : 0.7061
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8673 (weeks )
 Biowin4 (Primary Survey Model) : 3.6311 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3076
 Biowin6 (MITI Non-Linear Model): 0.2713
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2039
 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): 4.93E-006 Pa (3.7E-008 mm Hg)
 Log Koa (Koawin est ): 13.418
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.608 
 Octanol/air (Koa) model: 6.43 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.956 
 Mackay model : 0.98 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.6919 E-12 cm3/molecule-sec
 Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.809 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 427.4
 Log Koc: 2.631 

 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: 0.51 (estimated)

 Volatilization from Water:
 Henry LC: 3.02E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.376E+011 hours (9.899E+009 days)
 Half-Life from Model Lake : 2.592E+012 hours (1.08E+011 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 2.09e-006 5.55 1000 
 Water 37.4 360 1000 
 Soil 62.6 720 1000 
 Sediment 0.0704 3.24e+003 0 
 Persistence Time: 590 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 423.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 175.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1E-009 (Modified Grain method)
 Subcooled liquid VP: 3.7E-008 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): 2.766e+004
 log Kow used: 0.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 319.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.02E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.143E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.51 (KowWin est)
 Log Kaw used: -12.908 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.418
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6761
 Biowin2 (Non-Linear Model) : 0.7061
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8673 (weeks )
 Biowin4 (Primary Survey Model) : 3.6311 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3076
 Biowin6 (MITI Non-Linear Model): 0.2713
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2039
 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): 4.93E-006 Pa (3.7E-008 mm Hg)
 Log Koa (Koawin est ): 13.418
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.608 
 Octanol/air (Koa) model: 6.43 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.956 
 Mackay model : 0.98 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.6919 E-12 cm3/molecule-sec
 Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.809 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 427.4
 Log Koc: 2.631 

 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: 0.51 (estimated)

 Volatilization from Water:
 Henry LC: 3.02E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.376E+011 hours (9.899E+009 days)
 Half-Life from Model Lake : 2.592E+012 hours (1.08E+011 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 2.09e-006 5.55 1000 
 Water 37.4 360 1000 
 Soil 62.6 720 1000 
 Sediment 0.0704 3.24e+003 0 
 Persistence Time: 590 hr




 

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