methyl 3-nitro-4-methylbenzoate C9H9NO4 structure

C9H9NO4 structure
Molecular Formula C9H9NO4
Average mass 195.172 Da
Density 1.3±0.1 g/cm3
Boiling Point 298.0±20.0 °C at 760 mmHg
Flash Point 136.6±23.8 °C
Molar Refractivity 49.4±0.3 cm3
Polarizability 19.6±0.5 10-24cm3
Surface Tension 46.2±3.0 dyne/cm
Molar Volume 155.4±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 298.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 136.6±23.8 °C
Index of Refraction: 1.548
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 36.91
ACD/KOC (pH 5.5): 460.64
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.91
ACD/KOC (pH 7.4): 460.64
Polar Surface Area: 72 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 155.4±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) = 2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 297.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): 83.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000618 (Modified Grain method)
 Subcooled liquid VP: 0.00226 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): 252.7
 log Kow used: 2.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 600.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.51E-007 atm-m3/mole
 Group Method: 1.62E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.281E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.19 (KowWin est)
 Log Kaw used: -5.209 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.399
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5784
 Biowin2 (Non-Linear Model) : 0.9157
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6636 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6182 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3542
 Biowin6 (MITI Non-Linear Model): 0.0848
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0562
 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): 0.301 Pa (0.00226 mm Hg)
 Log Koa (Koawin est ): 7.399
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.96E-006 
 Octanol/air (Koa) model: 6.15E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000359 
 Mackay model : 0.000796 
 Octanol/air (Koa) model: 0.000492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5580 E-12 cm3/molecule-sec
 Half-Life = 19.169 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000578 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 147.8
 Log Koc: 2.170 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 7.274E-001 L/mol-sec
 Kb Half-Life at pH 8: 11.028 days 
 Kb Half-Life at pH 7: 110.276 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.989 (BCF = 9.745)
 log Kow used: 2.19 (estimated)

 Volatilization from Water:
 Henry LC: 1.62E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5051 hours (210.4 days)
 Half-Life from Model Lake : 5.521E+004 hours (2301 days)

 Removal In Wastewater Treatment:
 Total removal: 2.47 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.37 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 1.01 460 1000 
 Water 22.2 900 1000 
 Soil 76.7 1.8e+003 1000 
 Sediment 0.11 8.1e+003 0 
 Persistence Time: 1.24e+003 hr




 

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