2,6-Diaminoanthraquinone C14H10N2O2 structure

C14H10N2O2 structure
Molecular Formula C14H10N2O2
Average mass 238.241 Da
Density 1.5±0.1 g/cm3
Boiling Point 551.9±50.0 °C at 760 mmHg
Flash Point 287.6±30.1 °C
Molar Refractivity 67.1±0.3 cm3
Polarizability 26.6±0.5 10-24cm3
Surface Tension 80.9±3.0 dyne/cm
Molar Volume 163.6±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 551.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.6±30.1 °C
Index of Refraction: 1.757
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.89
ACD/KOC (pH 5.5): 192.23
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.89
ACD/KOC (pH 7.4): 192.24
Polar Surface Area: 86 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 80.9±3.0 dyne/cm
Molar Volume: 163.6±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) = 1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 448.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.02E-008 (Modified Grain method)
 Subcooled liquid VP: 5.28E-007 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): 109.3
 log Kow used: 1.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 34.243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.97E-016 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.925E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.51 (KowWin est)
 Log Kaw used: -13.790 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.300
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1803
 Biowin2 (Non-Linear Model) : 0.0061
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3578 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2428 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0272
 Biowin6 (MITI Non-Linear Model): 0.0119
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0759
 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): 7.04E-005 Pa (5.28E-007 mm Hg)
 Log Koa (Koawin est ): 15.300
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0426 
 Octanol/air (Koa) model: 490 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.606 
 Mackay model : 0.773 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 82.7237 E-12 cm3/molecule-sec
 Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.552 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 81.42
 Log Koc: 1.911 

 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 = -0.377 (BCF = 0.4198)
 log Kow used: 1.51 (estimated)

 Volatilization from Water:
 Henry LC: 3.97E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.276E+012 hours (9.485E+010 days)
 Half-Life from Model Lake : 2.483E+013 hours (1.035E+012 days)

 Removal In Wastewater Treatment:
 Total removal: 1.98 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.88 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 1.42e-008 3.1 1000 
 Water 32.7 900 1000 
 Soil 67.2 1.8e+003 1000 
 Sediment 0.0831 8.1e+003 0 
 Persistence Time: 1.19e+003 hr




 

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