ChemSpider 2D Image | Lunularin | C14H14O2

Lunularin

  • Molecular FormulaC14H14O2
  • Average mass214.260 Da
  • Monoisotopic mass214.099380 Da
  • ChemSpider ID157893

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(4-Hydroxyphenyl)-2-(3-hydroxyphenyl)ethane
3-[2-(4-Hydroxyphenyl)ethyl]phenol [ACD/IUPAC Name]
3-[2-(4-Hydroxyphenyl)ethyl]phenol [German] [ACD/IUPAC Name]
3-[2-(4-Hydroxyphényl)éthyl]phénol [French] [ACD/IUPAC Name]
37116-80-6 [RN]
Lunularin [Wiki]
Phenol, 3-[2-(4-hydroxyphenyl)ethyl]- [ACD/Index Name]
3-(4-Hydroxyphenethyl)phenol
3,4'-Ethylenebisphenol
MFCD24713452

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10269 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 382.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 185.0±16.9 °C
Index of Refraction: 1.631
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 152.64
ACD/KOC (pH 5.5): 1272.56
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.97
ACD/KOC (pH 7.4): 1266.92
Polar Surface Area: 40 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 179.8±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-007  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  83.18
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-012  atm-m3/mole
   Group Method:   2.81E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.420E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -9.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9865
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1575
   Biowin6 (MITI Non-Linear Model):   0.1223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0095
 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):  0.000613 Pa (4.6E-006 mm Hg)
  Log Koa (Koawin est  ): 13.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  5.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9941 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.463E+004
      Log Koc:  4.737 

 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 = 2.210 (BCF = 162.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.05E+008  hours   (1.271E+007 days)
    Half-Life from Model Lake : 3.327E+009  hours   (1.386E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       2.47e-005       2.04         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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