(2-{(E)-2-[4-(Dimethylamino)phenyl]vinyl}-6-methyl-4H-pyran-4-ylidene)malononitrile C19H17N3O structure

C19H17N3O structure
Molecular Formula C19H17N3O
Average mass 303.358 Da
Density 1.2±0.1 g/cm3
Boiling Point 446.9±45.0 °C at 760 mmHg
Flash Point 224.1±28.7 °C
Molar Refractivity 93.4±0.3 cm3
Polarizability 37.0±0.5 10-24cm3
Surface Tension 64.6±3.0 dyne/cm
Molar Volume 244.8±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 446.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.1±28.7 °C
Index of Refraction: 1.689
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 25.29
ACD/KOC (pH 5.5): 294.87
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.38
ACD/KOC (pH 7.4): 540.84
Polar Surface Area: 60 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 244.8±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) = 4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 468.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 185.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.7E-009 (Modified Grain method)
 Subcooled liquid VP: 1.75E-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): 0.5142
 log Kow used: 4.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3884.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Allylic/Vinyl Nitriles
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.69E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.872E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.79 (KowWin est)
 Log Kaw used: -8.161 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.951
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6645
 Biowin2 (Non-Linear Model) : 0.9119
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1005 (months )
 Biowin4 (Primary Survey Model) : 2.9819 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0716
 Biowin6 (MITI Non-Linear Model): 0.0023
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4106
 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): 2.33E-005 Pa (1.75E-007 mm Hg)
 Log Koa (Koawin est ): 12.951
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.129 
 Octanol/air (Koa) model: 2.19 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.823 
 Mackay model : 0.911 
 Octanol/air (Koa) model: 0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 369.4370 E-12 cm3/molecule-sec
 Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.846 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 9.733163 E-17 cm3/molecule-sec
 Half-Life = 0.118 Days (at 7E11 mol/cm3)
 Half-Life = 2.826 Hrs
 Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2988
 Log Koc: 3.475 

 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 = 2.991 (BCF = 978.8)
 log Kow used: 4.79 (estimated)

 Volatilization from Water:
 Henry LC: 1.69E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.034E+006 hours (2.514E+005 days)
 Half-Life from Model Lake : 6.583E+007 hours (2.743E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 69.95 percent
 Total biodegradation: 0.62 percent
 Total sludge adsorption: 69.33 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 0.00368 0.558 1000 
 Water 7.85 1.44e+003 1000 
 Soil 77.1 2.88e+003 1000 
 Sediment 15.1 1.3e+004 0 
 Persistence Time: 2.79e+003 hr




 

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