5,11-Dihydroindolo[3,2-b]carbazole C18H12N2 structure

C18H12N2 structure
Molecular Formula C18H12N2
Average mass 256.301 Da
Density 1.4±0.1 g/cm3
Boiling Point 569.8±23.0 °C at 760 mmHg
Flash Point 269.9±13.9 °C
Molar Refractivity 86.5±0.3 cm3
Polarizability 34.3±0.5 10-24cm3
Surface Tension 77.6±3.0 dyne/cm
Molar Volume 182.5±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 269.9±13.9 °C
Index of Refraction: 1.924
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3144.40
ACD/KOC (pH 5.5): 11095.12
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3144.40
ACD/KOC (pH 7.4): 11095.12
Polar Surface Area: 32 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 77.6±3.0 dyne/cm
Molar Volume: 182.5±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) = 4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 450.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 189.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.36E-009 (Modified Grain method)
 Subcooled liquid VP: 4.91E-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): 0.2039
 log Kow used: 4.59 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.23842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.49E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.548E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.59 (KowWin est)
 Log Kaw used: -8.992 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.582
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1580
 Biowin2 (Non-Linear Model) : 0.0116
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3629 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2612 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2836
 Biowin6 (MITI Non-Linear Model): 0.0022
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6739
 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): 6.55E-005 Pa (4.91E-007 mm Hg)
 Log Koa (Koawin est ): 13.582
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0458 
 Octanol/air (Koa) model: 9.38 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.623 
 Mackay model : 0.786 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.642 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.288E+005
 Log Koc: 5.110 

 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 = 2.834 (BCF = 682.3)
 log Kow used: 4.59 (estimated)

 Volatilization from Water:
 Henry LC: 2.49E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.764E+007 hours (1.569E+006 days)
 Half-Life from Model Lake : 4.107E+008 hours (1.711E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 60.67 percent
 Total biodegradation: 0.56 percent
 Total sludge adsorption: 60.11 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 0.000546 1.28 1000 
 Water 9.81 900 1000 
 Soil 81.2 1.8e+003 1000 
 Sediment 9.03 8.1e+003 0 
 Persistence Time: 2.01e+003 hr




 

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