Deoxybenzoin C14H12O structure

C14H12O structure
Molecular Formula C14H12O
Average mass 196.245 Da
Density 1.1±0.1 g/cm3
Boiling Point 320.6±11.0 °C at 760 mmHg
Flash Point 137.0±14.2 °C
Molar Refractivity 60.8±0.3 cm3
Polarizability 24.1±0.5 10-24cm3
Surface Tension 42.8±3.0 dyne/cm
Molar Volume 181.7±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 320.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 137.0±14.2 °C
Index of Refraction: 1.584
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.76
ACD/KOC (pH 5.5): 1597.72
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.76
ACD/KOC (pH 7.4): 1597.72
Polar Surface Area: 17 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 181.7±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) = 3.38
Log Kow (Exper. database match) = 3.18
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 313.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000317 (Modified Grain method)
MP (exp database): 60 deg C
BP (exp database): 320 deg C
VP (exp database): 1.84E-04 mm Hg at 25 deg C
Subcooled liquid VP: 0.000408 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 87.98
log Kow used: 3.18 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 36.884 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.92E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 9.304E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.18 (exp database)
Log Kaw used: -4.490 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9718
Biowin2 (Non-Linear Model) : 0.9810
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7122 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4836 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2725
Biowin6 (MITI Non-Linear Model): 0.2263
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1955
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): 0.0544 Pa (0.000408 mm Hg)
Log Koa (Koawin est ): 7.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.51E-005 
Octanol/air (Koa) model: 1.15E-005 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00199 
Mackay model : 0.00439 
Octanol/air (Koa) model: 0.000918 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3230 E-12 cm3/molecule-sec
Half-Life = 1.461 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.527 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00319 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1947
Log Koc: 3.289 
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 = 0.909 (BCF = 8.102)
log Kow used: 3.18 (expkow database)
Volatilization from Water:
Henry LC: 7.92E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1037 hours (43.21 days)
Half-Life from Model Lake : 1.143E+004 hours (476.3 days)
Removal In Wastewater Treatment:
Total removal: 7.59 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.41 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.899 35.1 1000 
Water 17.9 900 1000 
Soil 80.6 1.8e+003 1000 
Sediment 0.613 8.1e+003 0 
Persistence Time: 1.12e+003 hr

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