2-Phenoxyphenol C12H10O2 structure

C12H10O2 structure
Molecular Formula C12H10O2
Average mass 186.207 Da
Density 1.2±0.1 g/cm3
Boiling Point 275.7±23.0 °C at 760 mmHg
Flash Point 114.6±16.9 °C
Molar Refractivity 54.6±0.3 cm3
Polarizability 21.6±0.5 10-24cm3
Surface Tension 46.3±3.0 dyne/cm
Molar Volume 158.4±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 275.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 114.6±16.9 °C
Index of Refraction: 1.605
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.33
ACD/KOC (pH 5.5): 1054.03
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.23
ACD/KOC (pH 7.4): 1035.19
Polar Surface Area: 29 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 158.4±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) = 2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 314.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): 93.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.05E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000275 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): 910.7
 log Kow used: 2.73 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 110 mg/L ( deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 711.95 mg/L
 Wat Sol (Exper. database match) = 110.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.23E-008 atm-m3/mole
 Group Method: 3.46E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.628E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.73 (KowWin est)
 Log Kaw used: -6.299 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.029
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0347
 Biowin2 (Non-Linear Model) : 0.9951
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8079 (weeks )
 Biowin4 (Primary Survey Model) : 3.7008 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4916
 Biowin6 (MITI Non-Linear Model): 0.5106
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4541
 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): 0.0367 Pa (0.000275 mm Hg)
 Log Koa (Koawin est ): 9.029
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.18E-005 
 Octanol/air (Koa) model: 0.000262 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00295 
 Mackay model : 0.0065 
 Octanol/air (Koa) model: 0.0206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.3877 E-12 cm3/molecule-sec
 Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.344 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4247
 Log Koc: 3.628 

 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 = 1.402 (BCF = 25.22)
 log Kow used: 2.73 (estimated)

 Volatilization from Water:
 Henry LC: 3.46E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.309E+004 hours (962.2 days)
 Half-Life from Model Lake : 2.52E+005 hours (1.05E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 3.95 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.84 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 0.311 6.69 1000 
 Water 21.8 360 1000 
 Soil 77.7 720 1000 
 Sediment 0.223 3.24e+003 0 
 Persistence Time: 575 hr




 

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