6-Methoxy-2,3,4,9-tetrahydro-1H-carbolin-1-one C12H12N2O2 structure

C12H12N2O2 structure
Molecular Formula C12H12N2O2
Average mass 216.236 Da
Density 1.3±0.1 g/cm3
Boiling Point 549.2±50.0 °C at 760 mmHg
Flash Point 286.0±30.1 °C
Molar Refractivity 60.9±0.3 cm3
Polarizability 24.1±0.5 10-24cm3
Surface Tension 55.4±3.0 dyne/cm
Molar Volume 165.2±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.0±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.42
ACD/KOC (pH 5.5): 312.02
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.42
ACD/KOC (pH 7.4): 312.02
Polar Surface Area: 54 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 165.2±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) = 2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 438.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 183.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.11E-008 (Modified Grain method)
 Subcooled liquid VP: 9.56E-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): 306.4
 log Kow used: 2.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 910.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.30E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.959E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.42 (KowWin est)
 Log Kaw used: -12.027 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.447
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0413
 Biowin2 (Non-Linear Model) : 0.9957
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5341 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7498 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3798
 Biowin6 (MITI Non-Linear Model): 0.2657
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1614
 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): 0.000127 Pa (9.56E-007 mm Hg)
 Log Koa (Koawin est ): 14.447
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0235 
 Octanol/air (Koa) model: 68.7 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.459 
 Mackay model : 0.653 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 212.1886 E-12 cm3/molecule-sec
 Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.605 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 630
 Log Koc: 2.799 

 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 = 1.167 (BCF = 14.68)
 log Kow used: 2.42 (estimated)

 Volatilization from Water:
 Henry LC: 2.3E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.743E+010 hours (1.56E+009 days)
 Half-Life from Model Lake : 4.084E+011 hours (1.701E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 2.89 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.79 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 4.16e-007 1.21 1000 
 Water 16.9 900 1000 
 Soil 83 1.8e+003 1000 
 Sediment 0.12 8.1e+003 0 
 Persistence Time: 1.62e+003 hr




 

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