1-Isobutyl-2-nitrobenzene C10H13NO2 structure

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C10H13NO2 structure
Molecular Formula C10H13NO2
Average mass 179.216 Da
Density 1.1±0.1 g/cm3
Boiling Point 250.0±9.0 °C at 760 mmHg
Flash Point 96.7±11.5 °C
Molar Refractivity 51.6±0.3 cm3
Polarizability 20.4±0.5 10-24cm3
Surface Tension 38.2±3.0 dyne/cm
Molar Volume 167.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-44818]
    • Safety:

      20/21/22 Novochemy
      [NC-44818]
      20/21/36/37/39 Novochemy
      [NC-44818]
      GHS07; GHS09 Novochemy
      [NC-44818]
      H332; H403 Novochemy
      [NC-44818]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-44818]
      R52/1895 Novochemy
      [NC-44818]
      Warning Novochemy
      [NC-44818]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 250.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 96.7±11.5 °C
Index of Refraction: 1.528
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 462.29
ACD/KOC (pH 5.5): 2812.88
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.29
ACD/KOC (pH 7.4): 2812.88
Polar Surface Area: 46 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 167.5±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) = 3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 268.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00484 (Modified Grain method)
 Subcooled liquid VP: 0.0104 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): 13.98
 log Kow used: 3.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 15.123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.49E-005 atm-m3/mole
 Group Method: 1.77E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.164E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.76 (KowWin est)
 Log Kaw used: -2.649 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.409
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4119
 Biowin2 (Non-Linear Model) : 0.1873
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5587 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4123 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0813
 Biowin6 (MITI Non-Linear Model): 0.0085
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2065
 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): 1.39 Pa (0.0104 mm Hg)
 Log Koa (Koawin est ): 6.409
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.16E-006 
 Octanol/air (Koa) model: 6.3E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.81E-005 
 Mackay model : 0.000173 
 Octanol/air (Koa) model: 5.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.4751 E-12 cm3/molecule-sec
 Half-Life = 2.390 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.681 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000126 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1738
 Log Koc: 3.240 

 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 = 2.194 (BCF = 156.1)
 log Kow used: 3.76 (estimated)

 Volatilization from Water:
 Henry LC: 0.000177 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.794 hours
 Half-Life from Model Lake : 175.5 hours (7.311 days)

 Removal In Wastewater Treatment:
 Total removal: 26.11 percent
 Total biodegradation: 0.23 percent
 Total sludge adsorption: 19.50 percent
 Total to Air: 6.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.13 57.4 1000 
 Water 12.3 900 1000 
 Soil 83.9 1.8e+003 1000 
 Sediment 1.65 8.1e+003 0 
 Persistence Time: 987 hr




 

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