Imperatorin C16H14O4 structure

C16H14O4 structure
Molecular Formula C16H14O4
Average mass 270.280 Da
Density 1.2±0.1 g/cm3
Boiling Point 448.3±45.0 °C at 760 mmHg
Flash Point 224.9±28.7 °C
Molar Refractivity 75.0±0.3 cm3
Polarizability 29.7±0.5 10-24cm3
Surface Tension 46.7±3.0 dyne/cm
Molar Volume 217.5±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 448.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 224.9±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 142.21
ACD/KOC (pH 5.5): 1209.67
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 142.21
ACD/KOC (pH 7.4): 1209.67
Polar Surface Area: 49 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 217.5±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) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 419.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-007 (Modified Grain method)
Subcooled liquid VP: 2.8E-006 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): 7.782
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9937 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Acrylates
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.29E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.444E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: -5.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.218
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9250
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6840 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7639 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5405
Biowin6 (MITI Non-Linear Model): 0.3557
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5459
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): 0.000373 Pa (2.8E-006 mm Hg)
Log Koa (Koawin est ): 9.218
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00804 
Octanol/air (Koa) model: 0.000406 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.225 
Mackay model : 0.391 
Octanol/air (Koa) model: 0.0314 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 198.4206 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.647 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.308 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6330
Log Koc: 3.801 
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 = 2.338 (BCF = 217.6)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 1.29E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7463 hours (311 days)
Half-Life from Model Lake : 8.156E+004 hours (3398 days)
Removal In Wastewater Treatment:
Total removal: 27.40 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.10 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0179 0.414 1000 
Water 17.1 900 1000 
Soil 79.3 1.8e+003 1000 
Sediment 3.51 8.1e+003 0 
Persistence Time: 1.09e+003 hr

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