1-Isobutyl-1H-imidazo[4,5-c]quinoline 5-oxide C14H15N3O structure

C14H15N3O structure
Molecular Formula C14H15N3O
Average mass 241.288 Da
Density 1.2±0.1 g/cm3
Boiling Point 452.8±55.0 °C at 760 mmHg
Flash Point 227.6±31.5 °C
Molar Refractivity 70.9±0.5 cm3
Polarizability 28.1±0.5 10-24cm3
Surface Tension 47.1±7.0 dyne/cm
Molar Volume 194.3±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.6±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 70.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.47
ACD/KOC (pH 5.5): 130.84
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.76
ACD/KOC (pH 7.4): 136.68
Polar Surface Area: 43 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 194.3±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) = 2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 443.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 185.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.49E-009 (Modified Grain method)
 Subcooled liquid VP: 1.2E-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): 7.44
 log Kow used: 2.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 71.954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.067E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6322
 Biowin2 (Non-Linear Model) : 0.3936
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6637 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4982 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0402
 Biowin6 (MITI Non-Linear Model): 0.0329
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0355
 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): 1.6E-005 Pa (1.2E-007 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.188 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.871 
 Mackay model : 0.938 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.0096 E-12 cm3/molecule-sec
 Half-Life = 1.780 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.358 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.843E+004
 Log Koc: 4.266 

 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 = 1.495 (BCF = 31.29)
 log Kow used: 2.85 (estimated)

 Volatilization from Water:
 Henry LC: 1.07E-010 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 8.541E+006 hours (3.559E+005 days)
 Half-Life from Model Lake : 9.318E+007 hours (3.882E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 4.60 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.48 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 0.00837 42.7 1000 
 Water 13.6 900 1000 
 Soil 86.2 1.8e+003 1000 
 Sediment 0.222 8.1e+003 0 
 Persistence Time: 1.74e+003 hr




 

Click to predict properties on the Chemicalize site