4,4′-Diamino-3,3′-biphenyldiol C12H12N2O2 structure Flashcard

C12H12N2O2 structure
Molecular Formula C12H12N2O2
Average mass 216.236 Da
Density 1.4±0.1 g/cm3
Boiling Point 440.7±45.0 °C at 760 mmHg
Flash Point 220.3±28.7 °C
Molar Refractivity 63.1±0.3 cm3
Polarizability 25.0±0.5 10-24cm3
Surface Tension 76.9±3.0 dyne/cm
Molar Volume 156.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      292 °C TCI D2312
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      292 °C TCI
      292 °C TCI D2312
  • Gas Chromatography
    • Retention Index (Kovats):

      2432 (estimated with error: 89) NIST Spectra mainlib_237509

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

Density: 1.4±0.1 g/cm3
Boiling Point: 440.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 220.3±28.7 °C
Index of Refraction: 1.742
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 51.66
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 67.89
Polar Surface Area: 93 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 76.9±3.0 dyne/cm
Molar Volume: 156.1±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) = 0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 439.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 184.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.16E-010 (Modified Grain method)
 Subcooled liquid VP: 3.3E-008 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): 5428
 log Kow used: 0.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 226.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.59E-019 atm-m3/mole
 Group Method: 1.07E-018 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.753E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.96 (KowWin est)
 Log Kaw used: -16.641 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.601
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4087
 Biowin2 (Non-Linear Model) : 0.1132
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5642 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3984 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0688
 Biowin6 (MITI Non-Linear Model): 0.0113
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1307
 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): 4.4E-006 Pa (3.3E-008 mm Hg)
 Log Koa (Koawin est ): 17.601
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.682 
 Octanol/air (Koa) model: 9.79E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.961 
 Mackay model : 0.982 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 189.9899 E-12 cm3/molecule-sec
 Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.676 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7489
 Log Koc: 3.874 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.96 (estimated)

 Volatilization from Water:
 Henry LC: 1.07E-018 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.046E+014 hours (3.353E+013 days)
 Half-Life from Model Lake : 8.778E+015 hours (3.657E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 4.78e-010 1.35 1000 
 Water 41.1 900 1000 
 Soil 58.8 1.8e+003 1000 
 Sediment 0.086 8.1e+003 0 
 Persistence Time: 1.05e+003 hr




 

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