1-Methoxy-2,4-dinitrobenzene C7H6N2O5 structure

C7H6N2O5 structure
Molecular Formula C7H6N2O5
Average mass 198.133 Da
Density 1.4±0.1 g/cm3
Boiling Point 351.0±22.0 °C at 760 mmHg
Flash Point 180.5±24.3 °C
Molar Refractivity 46.0±0.3 cm3
Polarizability 18.2±0.5 10-24cm3
Surface Tension 55.9±3.0 dyne/cm
Molar Volume 137.1±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 351.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 180.5±24.3 °C
Index of Refraction: 1.586
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.08
ACD/KOC (pH 5.5): 254.15
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.08
ACD/KOC (pH 7.4): 254.15
Polar Surface Area: 101 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 137.1±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) = 1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 319.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 96.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000145 (Modified Grain method)
 MP (exp database): 94.5 deg C
 BP (exp database): 206 @ 12 mm Hg deg C
 Subcooled liquid VP: 0.000684 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): 632.1
 log Kow used: 1.71 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 155 mg/L (15 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 258.47 mg/L
 Wat Sol (Exper. database match) = 155.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.96E-009 atm-m3/mole
 Group Method: 3.01E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.981E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.71 (KowWin est)
 Log Kaw used: -6.693 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.403
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1750
 Biowin2 (Non-Linear Model) : 0.0708
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3640 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4222 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0322
 Biowin6 (MITI Non-Linear Model): 0.0018
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2201
 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): 0.0912 Pa (0.000684 mm Hg)
 Log Koa (Koawin est ): 8.403
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.29E-005 
 Octanol/air (Koa) model: 6.21E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00119 
 Mackay model : 0.00262 
 Octanol/air (Koa) model: 0.00494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1655 E-12 cm3/molecule-sec
 Half-Life = 9.177 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 110.127 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 159.9
 Log Koc: 2.204 

 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 = 0.616 (BCF = 4.132)
 log Kow used: 1.71 (estimated)

 Volatilization from Water:
 Henry LC: 3.01E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2739 hours (114.1 days)
 Half-Life from Model Lake : 3E+004 hours (1250 days)

 Removal In Wastewater Treatment:
 Total removal: 2.07 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.96 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.74 220 1000 
 Water 32.7 900 1000 
 Soil 65.5 1.8e+003 1000 
 Sediment 0.095 8.1e+003 0 
 Persistence Time: 944 hr




 

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