1-Methyl-2-nitrosobenzene C7H7NO structure

Flashcard maker : Lily Taylor

C7H7NO structure
Molecular Formula C7H7NO
Average mass 121.137 Da
Density 1.0±0.1 g/cm3
Boiling Point 199.9±19.0 °C at 760 mmHg
Flash Point 74.7±26.8 °C
Molar Refractivity 36.0±0.5 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 35.9±7.0 dyne/cm
Molar Volume 117.6±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      72-75 °C Oxford University Chemical Safety Data (No longer updated) More details
      73.5 °C Jean-Claude Bradley Open Melting Point Dataset 15061
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.0±0.1 g/cm3
Boiling Point: 199.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 74.7±26.8 °C
Index of Refraction: 1.524
Molar Refractivity: 36.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.11
ACD/KOC (pH 5.5): 349.65
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.11
ACD/KOC (pH 7.4): 349.65
Polar Surface Area: 29 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 117.6±7.0 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) = 2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 156.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 11.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.98 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 868.8
 log Kow used: 2.41 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 134.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.22E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.467E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.41 (KowWin est)
 Log Kaw used: -2.595 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.005
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7445
 Biowin2 (Non-Linear Model) : 0.8660
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8566 (weeks )
 Biowin4 (Primary Survey Model) : 3.6044 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4261
 Biowin6 (MITI Non-Linear Model): 0.4542
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0826
 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): 361 Pa (2.71 mm Hg)
 Log Koa (Koawin est ): 5.005
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.3E-009 
 Octanol/air (Koa) model: 2.48E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3E-007 
 Mackay model : 6.64E-007 
 Octanol/air (Koa) model: 1.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.3569 E-12 cm3/molecule-sec
 Half-Life = 0.696 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.358 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.82E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 143.1
 Log Koc: 2.156 

 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 = 1.156 (BCF = 14.32)
 log Kow used: 2.41 (estimated)

 Volatilization from Water:
 Henry LC: 6.22E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 11.48 hours
 Half-Life from Model Lake : 217.6 hours (9.065 days)

 Removal In Wastewater Treatment:
 Total removal: 5.96 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.70 percent
 Total to Air: 3.16 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2 16.7 1000 
 Water 26.2 360 1000 
 Soil 71.6 720 1000 
 Sediment 0.159 3.24e+003 0 
 Persistence Time: 402 hr




 

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