Ethyl 4-nitrophenylacetate C10H11NO4 structure

C10H11NO4 structure
Molecular Formula C10H11NO4
Average mass 209.199 Da
Density 1.2±0.1 g/cm3
Boiling Point 322.2±17.0 °C at 760 mmHg
Flash Point 144.1±22.9 °C
Molar Refractivity 53.4±0.3 cm3
Polarizability 21.2±0.5 10-24cm3
Surface Tension 45.7±3.0 dyne/cm
Molar Volume 170.6±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 322.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 144.1±22.9 °C
Index of Refraction: 1.538
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.40
ACD/KOC (pH 5.5): 400.90
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.40
ACD/KOC (pH 7.4): 400.90
Polar Surface Area: 72 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 170.6±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) = 2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 311.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 89.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000249 (Modified Grain method)
 Subcooled liquid VP: 0.00105 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): 145.5
 log Kow used: 2.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 136.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.41E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.711E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.39 (KowWin est)
 Log Kaw used: -5.519 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.909
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5718
 Biowin2 (Non-Linear Model) : 0.8990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6326 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5980 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2729
 Biowin6 (MITI Non-Linear Model): 0.0650
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2368
 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): 0.14 Pa (0.00105 mm Hg)
 Log Koa (Koawin est ): 7.909
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.14E-005 
 Octanol/air (Koa) model: 1.99E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000773 
 Mackay model : 0.00171 
 Octanol/air (Koa) model: 0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.3554 E-12 cm3/molecule-sec
 Half-Life = 4.541 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 54.492 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 297.9
 Log Koc: 2.474 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec
 Kb Half-Life at pH 8: 39.599 days 
 Kb Half-Life at pH 7: 1.084 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.140 (BCF = 13.81)
 log Kow used: 2.39 (estimated)

 Volatilization from Water:
 Henry LC: 7.41E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.143E+004 hours (476.2 days)
 Half-Life from Model Lake : 1.248E+005 hours (5200 days)

 Removal In Wastewater Treatment:
 Total removal: 2.82 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.72 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 0.484 109 1000 
 Water 18.8 900 1000 
 Soil 80.6 1.8e+003 1000 
 Sediment 0.127 8.1e+003 0 
 Persistence Time: 1.38e+003 hr




 

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