1-Phenyl-1,2-propanedione-2-oxime C9H9NO2 structure

C9H9NO2 structure
Molecular Formula C9H9NO2
Average mass 163.173 Da
Density 1.1±0.1 g/cm3
Boiling Point 292.5±13.0 °C at 760 mmHg
Flash Point 130.7±19.8 °C
Molar Refractivity 46.0±0.5 cm3
Polarizability 18.3±0.5 10-24cm3
Surface Tension 40.1±7.0 dyne/cm
Molar Volume 147.3±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 292.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 130.7±19.8 °C
Index of Refraction: 1.538
Molar Refractivity: 46.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.90
ACD/KOC (pH 5.5): 152.77
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.80
ACD/KOC (pH 7.4): 150.82
Polar Surface Area: 50 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 147.3±7.0 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) = 3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 305.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): 51.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.3E-005 (Modified Grain method)
 MP (exp database): 113-115 deg C
 Subcooled liquid VP: 9.58E-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): 50.32
 log Kow used: 3.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1641.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.56E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.547E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.65 (KowWin est)
 Log Kaw used: -6.195 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.845
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8048
 Biowin2 (Non-Linear Model) : 0.8847
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8381 (weeks )
 Biowin4 (Primary Survey Model) : 3.5950 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3859
 Biowin6 (MITI Non-Linear Model): 0.3249
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1057
 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): 0.0128 Pa (9.58E-005 mm Hg)
 Log Koa (Koawin est ): 9.845
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000235 
 Octanol/air (Koa) model: 0.00172 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00841 
 Mackay model : 0.0184 
 Octanol/air (Koa) model: 0.121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.3079 E-12 cm3/molecule-sec
 Half-Life = 4.635 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 55.615 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 272.2
 Log Koc: 2.435 

 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 = 2.112 (BCF = 129.5)
 log Kow used: 3.65 (estimated)

 Volatilization from Water:
 Henry LC: 1.56E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.794E+004 hours (1998 days)
 Half-Life from Model Lake : 5.231E+005 hours (2.18E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 16.92 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 16.70 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 0.255 111 1000 
 Water 16.5 360 1000 
 Soil 82.3 720 1000 
 Sediment 0.995 3.24e+003 0 
 Persistence Time: 759 hr




 

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