Sudan I C16H12N2O structure

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C16H12N2O structure
Molecular Formula C16H12N2O
Average mass 248.279 Da
Density 1.2±0.1 g/cm3
Boiling Point 443.7±28.0 °C at 760 mmHg
Flash Point 290.2±13.3 °C
Molar Refractivity 75.6±0.5 cm3
Polarizability 30.0±0.5 10-24cm3
Surface Tension 46.8±7.0 dyne/cm
Molar Volume 211.4±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      129 °C TCI P0585
      131-133 °C Oxford University Chemical Safety Data (No longer updated) More details
      132 °C Jean-Claude Bradley Open Melting Point Dataset 14987
      134 °C Jean-Claude Bradley Open Melting Point Dataset 25978
      131-133 °C LabNetwork LN01313400
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      129 °C TCI
      129 °C TCI P0585
  • Miscellaneous
    • Appearance:

      orange-red powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      Safety glasses. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
    • Bio Activity:

      Biochemical Reagent MedChem Express HY-D0024
      Biochemical Reagent; MedChem Express HY-D0024
      Dye reagent MedChem Express HY-D0024
      Sudan I is an organic compound, typically classified as an azo dye. MedChem Express HY-D0024
  • Gas Chromatography
    • Retention Index (Kovats):

      2309 (estimated with error: 89) NIST Spectra mainlib_235035, replib_291902

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

Density: 1.2±0.1 g/cm3
Boiling Point: 443.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 290.2±13.3 °C
Index of Refraction: 1.634
Molar Refractivity: 75.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1444.64
ACD/KOC (pH 5.5): 6358.49
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1444.64
ACD/KOC (pH 7.4): 6358.48
Polar Surface Area: 45 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 211.4±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) = 5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 406.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 144.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.56E-008 (Modified Grain method)
 MP (exp database): 134 deg C
 Subcooled liquid VP: 1.19E-006 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): 0.6738
 log Kow used: 5.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.3912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.49E-010 atm-m3/mole
 Group Method: 1.31E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.635E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.51 (KowWin est)
 Log Kaw used: -8.215 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.725
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6314
 Biowin2 (Non-Linear Model) : 0.0024
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4285 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4813 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0822
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0853
 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): 0.000159 Pa (1.19E-006 mm Hg)
 Log Koa (Koawin est ): 13.725
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0189 
 Octanol/air (Koa) model: 13 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.406 
 Mackay model : 0.602 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.2900 E-12 cm3/molecule-sec
 Half-Life = 0.585 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.018 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.662E+004
 Log Koc: 4.564 

 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 = 1.000 (BCF = 10)
 log Kow used: 5.51 (estimated)

 Volatilization from Water:
 Henry LC: 1.31E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.042E+006 hours (2.934E+005 days)
 Half-Life from Model Lake : 7.683E+007 hours (3.201E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 88.41 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 87.66 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 0.00104 14 1000 
 Water 5.4 900 1000 
 Soil 59.4 1.8e+003 1000 
 Sediment 35.2 8.1e+003 0 
 Persistence Time: 2.76e+003 hr




 

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