2,2′-Methylenediphenol C13H12O2 structure

C13H12O2 structure
Molecular Formula C13H12O2
Average mass 200.233 Da
Density 1.2±0.1 g/cm3
Boiling Point 362.5±22.0 °C at 760 mmHg
Flash Point 177.1±16.9 °C
Molar Refractivity 59.3±0.3 cm3
Polarizability 23.5±0.5 10-24cm3
Surface Tension 53.6±3.0 dyne/cm
Molar Volume 165.7±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 362.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 177.1±16.9 °C
Index of Refraction: 1.635
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.75
ACD/KOC (pH 5.5): 897.72
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.39
ACD/KOC (pH 7.4): 894.28
Polar Surface Area: 40 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 165.7±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) = 3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 351.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 128.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.84E-007 (Modified Grain method)
 Subcooled liquid VP: 9.62E-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): 408.1
 log Kow used: 3.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 617.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.20E-012 atm-m3/mole
 Group Method: 1.44E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.707E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.06 (KowWin est)
 Log Kaw used: -9.672 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.732
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9385
 Biowin2 (Non-Linear Model) : 0.9282
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7946 (weeks )
 Biowin4 (Primary Survey Model) : 3.5697 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2549
 Biowin6 (MITI Non-Linear Model): 0.1913
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1123
 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): 0.00128 Pa (9.62E-006 mm Hg)
 Log Koa (Koawin est ): 12.732
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00234 
 Octanol/air (Koa) model: 1.32 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0779 
 Mackay model : 0.158 
 Octanol/air (Koa) model: 0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 82.4204 E-12 cm3/molecule-sec
 Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.557 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.087E+004
 Log Koc: 4.490 

 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 = 1.652 (BCF = 44.92)
 log Kow used: 3.06 (estimated)

 Volatilization from Water:
 Henry LC: 1.44E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.753E+008 hours (2.397E+007 days)
 Half-Life from Model Lake : 6.276E+009 hours (2.615E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 6.23 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.11 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 2.77e-005 3.12 1000 
 Water 16.7 360 1000 
 Soil 82.9 720 1000 
 Sediment 0.313 3.24e+003 0 
 Persistence Time: 776 hr




 

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