4-Nitrobenzophenone C13H9NO3 structure – Flashcards

Flashcard maker : Edwin Holland

Molecular Formula C13H9NO3
Average mass 227.215 Da
Density 1.3±0.1 g/cm3
Boiling Point 390.5±25.0 °C at 760 mmHg
Flash Point 190.7±16.0 °C
Molar Refractivity 62.6±0.3 cm3
Polarizability 24.8±0.5 10-24cm3
Surface Tension 52.3±3.0 dyne/cm
Molar Volume 179.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      138 °C TCI N0365
      136-138 °C Alfa Aesar
      136-138 °C Manchester Organics Z17052
      136-138 °C Merck Millipore 4758, 841090
      138 °C Jean-Claude Bradley Open Melting Point Dataset 23630
      137 °C Jean-Claude Bradley Open Melting Point Dataset 5473
      136-138 °C Alfa Aesar B20405
      136-138 °C (Literature) LabNetwork LN00219780
      136-138 °C Indofine
    • Experimental Flash Point:

  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      138 °C TCI
      138 °C TCI N0365
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B20405
      36/37/38 Alfa Aesar B20405
      GHS07 Biosynth W-108600
      H315; H319; H335 Biosynth W-108600
      H315-H319-H335 Alfa Aesar B20405
      P261; P305+P351+P338 Biosynth W-108600
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20405
      TBC SynQuest 4654-1-7H
      Warning Alfa Aesar B20405
      Warning Biosynth W-108600
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20405
  • Gas Chromatography
    • Retention Index (Kovats):

      1998 (estimated with error: 89) NIST Spectra mainlib_232089, replib_117689, replib_134297

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

Density: 1.3±0.1 g/cm3
Boiling Point: 390.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.7±16.0 °C
Index of Refraction: 1.615
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.57
ACD/KOC (pH 5.5): 1055.68
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.57
ACD/KOC (pH 7.4): 1055.68
Polar Surface Area: 63 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 179.4±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) = 2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 360.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 128.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.37E-006 (Modified Grain method)
 MP (exp database): 138 deg C
 Subcooled liquid VP: 7.39E-005 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): 37.7
 log Kow used: 2.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 68.703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.66E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.259E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.96 (KowWin est)
 Log Kaw used: -6.504 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.464
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4693
 Biowin2 (Non-Linear Model) : 0.2010
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5270 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3942 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0403
 Biowin6 (MITI Non-Linear Model): 0.0107
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4106
 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): 0.00985 Pa (7.39E-005 mm Hg)
 Log Koa (Koawin est ): 9.464
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000304 
 Octanol/air (Koa) model: 0.000714 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0109 
 Mackay model : 0.0238 
 Octanol/air (Koa) model: 0.0541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9328 E-12 cm3/molecule-sec
 Half-Life = 5.534 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 66.408 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0173 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1243
 Log Koc: 3.094 

 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 = 0.743 (BCF = 5.532)
 log Kow used: 2.96 (estimated)

 Volatilization from Water:
 Henry LC: 7.66E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.152E+005 hours (4801 days)
 Half-Life from Model Lake : 1.257E+006 hours (5.238E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 5.36 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.24 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 0.0576 133 1000 
 Water 13.2 900 1000 
 Soil 86.5 1.8e+003 1000 
 Sediment 0.275 8.1e+003 0 
 Persistence Time: 1.74e+003 hr


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