Ampyrone C11H13N3O structure

C11H13N3O structure
Molecular Formula C11H13N3O
Average mass 203.240 Da
Density 1.2±0.1 g/cm3
Boiling Point 309.0±45.0 °C at 760 mmHg
Flash Point 140.7±28.7 °C
Molar Refractivity 58.1±0.3 cm3
Polarizability 23.0±0.5 10-24cm3
Surface Tension 47.6±3.0 dyne/cm
Molar Volume 168.4±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 309.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 140.7±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.60
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.61
Polar Surface Area: 50 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 168.4±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) = -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 367.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 145.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.62E-006 (Modified Grain method)
 MP (exp database): 109 deg C
 Subcooled liquid VP: 5.09E-005 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): 2379
 log Kow used: -0.07 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7.28e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 728000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.85E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.566E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.07 (KowWin est)
 Log Kaw used: -9.934 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.864
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9327
 Biowin2 (Non-Linear Model) : 0.9540
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7965 (weeks )
 Biowin4 (Primary Survey Model) : 3.6027 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1827
 Biowin6 (MITI Non-Linear Model): 0.0480
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5953
 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): 0.00679 Pa (5.09E-005 mm Hg)
 Log Koa (Koawin est ): 9.864
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000442 
 Octanol/air (Koa) model: 0.00179 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0157 
 Mackay model : 0.0342 
 Octanol/air (Koa) model: 0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 48.6773 E-12 cm3/molecule-sec
 Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.637 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0249 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 282.9
 Log Koc: 2.452 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.07 (estimated)

 Volatilization from Water:
 Henry LC: 2.85E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.929E+008 hours (1.22E+007 days)
 Half-Life from Model Lake : 3.195E+009 hours (1.331E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 6.73e-005 4.33 1000 
 Water 38.6 360 1000 
 Soil 61.4 720 1000 
 Sediment 0.0711 3.24e+003 0 
 Persistence Time: 582 hr




 

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