Methyl 5-methyl-1-phenyl-4-pyrazolyl ketone C12H12N2O structure

C12H12N2O structure
Molecular Formula C12H12N2O
Average mass 200.236 Da
Density 1.1±0.1 g/cm3
Boiling Point 328.9±22.0 °C at 760 mmHg
Flash Point 152.7±22.3 °C
Molar Refractivity 60.2±0.5 cm3
Polarizability 23.9±0.5 10-24cm3
Surface Tension 40.2±7.0 dyne/cm
Molar Volume 179.8±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 328.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.7±22.3 °C
Index of Refraction: 1.585
Molar Refractivity: 60.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.70
ACD/KOC (pH 5.5): 384.71
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.70
ACD/KOC (pH 7.4): 384.71
Polar Surface Area: 35 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 179.8±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) = 2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 330.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 108.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.7E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000378 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): 773.9
 log Kow used: 2.05 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2121.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.70E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.941E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.05 (KowWin est)
 Log Kaw used: -8.957 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.007
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8418
 Biowin2 (Non-Linear Model) : 0.8898
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6813 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4730 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3253
 Biowin6 (MITI Non-Linear Model): 0.2019
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3615
 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): 0.0504 Pa (0.000378 mm Hg)
 Log Koa (Koawin est ): 11.007
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.95E-005 
 Octanol/air (Koa) model: 0.0249 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00215 
 Mackay model : 0.00474 
 Octanol/air (Koa) model: 0.666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.2266 E-12 cm3/molecule-sec
 Half-Life = 0.481 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.775 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00344 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 173.1
 Log Koc: 2.238 

 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 = 0.039 (BCF = 1.094)
 log Kow used: 2.05 (estimated)

 Volatilization from Water:
 Henry LC: 2.7E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.068E+007 hours (1.279E+006 days)
 Half-Life from Model Lake : 3.347E+008 hours (1.395E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.29 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.20 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 0.000255 11.5 1000 
 Water 22.1 900 1000 
 Soil 77.8 1.8e+003 1000 
 Sediment 0.0908 8.1e+003 0 
 Persistence Time: 1.45e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out