2-Butanone, phenylhydrazone C10H14N2 structure

C10H14N2 structure
Molecular Formula C10H14N2
Average mass 162.232 Da
Density 0.9±0.1 g/cm3
Boiling Point 245.1±23.0 °C at 760 mmHg
Flash Point 102.0±22.6 °C
Molar Refractivity 51.8±0.5 cm3
Polarizability 20.5±0.5 10-24cm3
Surface Tension 31.9±7.0 dyne/cm
Molar Volume 172.6±7.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 245.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 102.0±22.6 °C
Index of Refraction: 1.512
Molar Refractivity: 51.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 74.59
ACD/KOC (pH 5.5): 742.55
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.66
ACD/KOC (pH 7.4): 813.00
Polar Surface Area: 24 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 31.9±7.0 dyne/cm
Molar Volume: 172.6±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) = 3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 248.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): 11.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0296 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 52.78
 log Kow used: 3.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 192.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.19E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.197E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.63 (KowWin est)
 Log Kaw used: -3.313 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.943
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7984
 Biowin2 (Non-Linear Model) : 0.9244
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8627 (weeks )
 Biowin4 (Primary Survey Model) : 3.6186 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3208
 Biowin6 (MITI Non-Linear Model): 0.2518
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4440
 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): 3.84 Pa (0.0288 mm Hg)
 Log Koa (Koawin est ): 6.943
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.81E-007 
 Octanol/air (Koa) model: 2.15E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.82E-005 
 Mackay model : 6.25E-005 
 Octanol/air (Koa) model: 0.000172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.1413 E-12 cm3/molecule-sec
 Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.908 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.54E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 879.3
 Log Koc: 2.944 

 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 = 2.097 (BCF = 125.1)
 log Kow used: 3.63 (estimated)

 Volatilization from Water:
 Henry LC: 1.19E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 63.97 hours (2.665 days)
 Half-Life from Model Lake : 804.6 hours (33.53 days)

 Removal In Wastewater Treatment:
 Total removal: 16.85 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 16.08 percent
 Total to Air: 0.56 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.576 5.82 1000 
 Water 23.8 360 1000 
 Soil 74.2 720 1000 
 Sediment 1.38 3.24e+003 0 
 Persistence Time: 463 hr


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