murrayanine C14H11NO2 structure

C14H11NO2 structure
Molecular Formula C14H11NO2
Average mass 225.243 Da
Density 1.3±0.1 g/cm3
Boiling Point 466.4±25.0 °C at 760 mmHg
Flash Point 235.9±23.2 °C
Molar Refractivity 69.8±0.3 cm3
Polarizability 27.7±0.5 10-24cm3
Surface Tension 59.3±3.0 dyne/cm
Molar Volume 171.7±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 466.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.9±23.2 °C
Index of Refraction: 1.748
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.96
ACD/KOC (pH 5.5): 1465.72
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.96
ACD/KOC (pH 7.4): 1465.72
Polar Surface Area: 42 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 171.7±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) = 3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 404.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 152.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.16E-007 (Modified Grain method)
 Subcooled liquid VP: 6.33E-006 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): 6.489
 log Kow used: 3.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 25.375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-011 atm-m3/mole
 Group Method: 2.18E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.443E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.03 (KowWin est)
 Log Kaw used: -9.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.311
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0569
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6656 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7965 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6984
 Biowin6 (MITI Non-Linear Model): 0.6963
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4845
 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): 0.000844 Pa (6.33E-006 mm Hg)
 Log Koa (Koawin est ): 12.311
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00355 
 Octanol/air (Koa) model: 0.502 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.114 
 Mackay model : 0.221 
 Octanol/air (Koa) model: 0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 68.2005 E-12 cm3/molecule-sec
 Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.882 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1620
 Log Koc: 3.210 

 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 = 1.632 (BCF = 42.88)
 log Kow used: 3.03 (estimated)

 Volatilization from Water:
 Henry LC: 2.18E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.031E+005 hours (1.68E+004 days)
 Half-Life from Model Lake : 4.397E+006 hours (1.832E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 5.95 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 5.83 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 0.0172 3.76 1000 
 Water 13.4 900 1000 
 Soil 86.2 1.8e+003 1000 
 Sediment 0.327 8.1e+003 0 
 Persistence Time: 1.66e+003 hr




 

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