2,2′,6,6′-Tetramethyl-p,p’-biphenol C16H18O2 structure

C16H18O2 structure
Molecular Formula C16H18O2
Average mass 242.313 Da
Density 1.1±0.1 g/cm3
Boiling Point 354.6±37.0 °C at 760 mmHg
Flash Point 162.4±21.1 °C
Molar Refractivity 73.9±0.3 cm3
Polarizability 29.3±0.5 10-24cm3
Surface Tension 45.0±3.0 dyne/cm
Molar Volume 216.7±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 354.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 162.4±21.1 °C
Index of Refraction: 1.598
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 485.35
ACD/KOC (pH 5.5): 2912.57
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 484.62
ACD/KOC (pH 7.4): 2908.24
Polar Surface Area: 40 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 216.7±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) = 4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 400.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 160.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.28E-009 (Modified Grain method)
 MP (exp database): 221.8 deg C
 Subcooled liquid VP: 4.17E-007 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): 5.476
 log Kow used: 4.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 20.377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.64E-012 atm-m3/mole
 Group Method: 8.48E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.910E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.99 (KowWin est)
 Log Kaw used: -9.566 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.556
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0825
 Biowin2 (Non-Linear Model) : 0.9757
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4770 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3034 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3184
 Biowin6 (MITI Non-Linear Model): 0.1439
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8713
 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): 5.56E-005 Pa (4.17E-007 mm Hg)
 Log Koa (Koawin est ): 14.556
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.054 
 Octanol/air (Koa) model: 88.3 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.661 
 Mackay model : 0.812 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.6096 E-12 cm3/molecule-sec
 Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.936 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.225E+005
 Log Koc: 5.088 

 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 = 3.139 (BCF = 1377)
 log Kow used: 4.99 (estimated)

 Volatilization from Water:
 Henry LC: 8.48E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.075E+008 hours (4.478E+006 days)
 Half-Life from Model Lake : 1.172E+009 hours (4.885E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 77.38 percent
 Total biodegradation: 0.68 percent
 Total sludge adsorption: 76.71 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 0.000691 7.87 1000 
 Water 8.2 900 1000 
 Soil 73.5 1.8e+003 1000 
 Sediment 18.3 8.1e+003 0 
 Persistence Time: 2.23e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out