dipyridophenazine C18H10N4 structure

C18H10N4 structure
Molecular Formula C18H10N4
Average mass 282.299 Da
Density 1.4±0.1 g/cm3
Boiling Point 573.9±20.0 °C at 760 mmHg
Flash Point 271.4±14.7 °C
Molar Refractivity 90.0±0.3 cm3
Polarizability 35.7±0.5 10-24cm3
Surface Tension 82.5±3.0 dyne/cm
Molar Volume 198.8±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 573.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 271.4±14.7 °C
Index of Refraction: 1.866
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 631.86
ACD/KOC (pH 5.5): 3517.93
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 631.86
ACD/KOC (pH 7.4): 3517.93
Polar Surface Area: 52 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 82.5±3.0 dyne/cm
Molar Volume: 198.8±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) = 2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 491.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 208.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.95E-010 (Modified Grain method)
 Subcooled liquid VP: 4.41E-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): 7.387
 log Kow used: 2.59 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.88554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.54E-016 atm-m3/mole
 Group Method: 5.11E-016 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.489E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.59 (KowWin est)
 Log Kaw used: -13.731 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.321
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0442
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7760 (months )
 Biowin4 (Primary Survey Model) : 2.7382 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0455
 Biowin6 (MITI Non-Linear Model): 0.0119
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1182
 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): 5.88E-006 Pa (4.41E-008 mm Hg)
 Log Koa (Koawin est ): 16.321
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.51 
 Octanol/air (Koa) model: 5.14E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.949 
 Mackay model : 0.976 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 50.0035 E-12 cm3/molecule-sec
 Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.567 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.901E+005
 Log Koc: 5.463 

 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 = 1.295 (BCF = 19.74)
 log Kow used: 2.59 (estimated)

 Volatilization from Water:
 Henry LC: 4.54E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.167E+012 hours (9.028E+010 days)
 Half-Life from Model Lake : 2.364E+013 hours (9.849E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 3.38 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.27 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 7.28e-008 5.13 1000 
 Water 13.7 1.44e+003 1000 
 Soil 86.2 2.88e+003 1000 
 Sediment 0.139 1.3e+004 0 
 Persistence Time: 2.44e+003 hr




 

Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework


image
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out