1-Phenyl-3-buten-1-one C10H10O structure

C10H10O structure
Molecular Formula C10H10O
Average mass 146.186 Da
Density 1.0±0.1 g/cm3
Boiling Point 234.1±19.0 °C at 760 mmHg
Flash Point 91.3±16.5 °C
Molar Refractivity 45.3±0.3 cm3
Polarizability 17.9±0.5 10-24cm3
Surface Tension 34.4±3.0 dyne/cm
Molar Volume 149.1±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 234.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 91.3±16.5 °C
Index of Refraction: 1.519
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.67
ACD/KOC (pH 5.5): 511.04
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.67
ACD/KOC (pH 7.4): 511.04
Polar Surface Area: 17 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 149.1±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) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 227.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0897 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 556
log Kow used: 2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 652.74 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.29E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.103E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -3.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.798
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8129
Biowin2 (Non-Linear Model) : 0.9071
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8756 (weeks )
Biowin4 (Primary Survey Model) : 3.6195 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5040
Biowin6 (MITI Non-Linear Model): 0.5633
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0094
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 11.2 Pa (0.0843 mm Hg)
Log Koa (Koawin est ): 5.798
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.67E-007 
Octanol/air (Koa) model: 1.54E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.64E-006 
Mackay model : 2.14E-005 
Octanol/air (Koa) model: 1.23E-005 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.7780 E-12 cm3/molecule-sec
Half-Life = 0.372 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.460 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 1.55E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 164.6
Log Koc: 2.217 
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 = 0.400 (BCF = 2.512)
log Kow used: 2.52 (estimated)
Volatilization from Water:
Henry LC: 1.29E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 56.11 hours (2.338 days)
Half-Life from Model Lake : 713.5 hours (29.73 days)
Removal In Wastewater Treatment:
Total removal: 3.85 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.04 percent
Total to Air: 0.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.691 6.42 1000 
Water 26.9 360 1000 
Soil 72.3 720 1000 
Sediment 0.193 3.24e+003 0 
Persistence Time: 435 hr

Click to predict properties on the Chemicalize site

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