7-amino-4-methylchromen-2-one C10H9NO2 structure

C10H9NO2 structure
Molecular Formula C10H9NO2
Average mass 175.184 Da
Density 1.3±0.1 g/cm3
Boiling Point 378.3±37.0 °C at 760 mmHg
Flash Point 216.9±24.0 °C
Molar Refractivity 48.7±0.3 cm3
Polarizability 19.3±0.5 10-24cm3
Surface Tension 52.6±3.0 dyne/cm
Molar Volume 137.4±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 378.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 216.9±24.0 °C
Index of Refraction: 1.627
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.12
ACD/KOC (pH 5.5): 127.27
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.12
ACD/KOC (pH 7.4): 127.30
Polar Surface Area: 52 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 137.4±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) = 1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 351.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 109.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.82E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000123 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): 6137
 log Kow used: 1.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4628.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acrylates
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.85E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.836E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.14 (KowWin est)
 Log Kaw used: -6.803 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.943
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6046
 Biowin2 (Non-Linear Model) : 0.9366
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8173 (weeks )
 Biowin4 (Primary Survey Model) : 3.7156 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4083
 Biowin6 (MITI Non-Linear Model): 0.2883
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2907
 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): 0.0164 Pa (0.000123 mm Hg)
 Log Koa (Koawin est ): 7.943
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000183 
 Octanol/air (Koa) model: 2.15E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00656 
 Mackay model : 0.0144 
 Octanol/air (Koa) model: 0.00172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 134.9268 E-12 cm3/molecule-sec
 Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.951 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
 Half-Life = 0.084 Days (at 7E11 mol/cm3)
 Half-Life = 2.015 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 65.38
 Log Koc: 1.815 

 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 = 0.180 (BCF = 1.514)
 log Kow used: 1.14 (estimated)

 Volatilization from Water:
 Henry LC: 3.85E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.013E+005 hours (8387 days)
 Half-Life from Model Lake : 2.196E+006 hours (9.15E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 0.0509 0.979 1000 
 Water 36.8 360 1000 
 Soil 63.1 720 1000 
 Sediment 0.0762 3.24e+003 0 
 Persistence Time: 488 hr




 

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