ChemSpider 2D Image | Gastrol | C21H20O4

Gastrol

  • Molecular FormulaC21H20O4
  • Average mass336.381 Da
  • Monoisotopic mass336.136169 Da
  • ChemSpider ID552379

More details:

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

2-(4-Hydroxy-benzyl)-4-(4-hydroxy-benzyloxymethyl)-phenol
2-(4-Hydroxybenzyl)-4-{[(4-hydroxybenzyl)oxy]methyl}phenol [ACD/IUPAC Name]
2-(4-Hydroxybenzyl)-4-{[(4-hydroxybenzyl)oxy]methyl}phenol [German] [ACD/IUPAC Name]
2-(4-Hydroxybenzyl)-4-{[(4-hydroxybenzyl)oxy]méthyl}phénol [French] [ACD/IUPAC Name]
Gastrol [Wiki]
Phenol, 4-[[(4-hydroxyphenyl)methoxy]methyl]-2-[(4-hydroxyphenyl)methyl]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4461889/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 556.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 290.1±28.7 °C
Index of Refraction: 1.656
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 371.01
ACD/KOC (pH 5.5): 2402.98
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.86
ACD/KOC (pH 7.4): 2376.10
Polar Surface Area: 70 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 264.0±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.82E-010 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):  9.613
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-019  atm-m3/mole
   Group Method:   2.74E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -16.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6421
   Biowin2 (Non-Linear Model)     :   0.1307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1712
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3652
 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):  5.09E-008 Pa (3.82E-010 mm Hg)
  Log Koa (Koawin est  ): 20.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.9 
       Octanol/air (Koa) model:  1.22E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.4227 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.187E+005
      Log Koc:  5.791 

 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 = 2.430 (BCF = 268.9)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-021 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.919E+017  hours   (1.633E+016 days)
    Half-Life from Model Lake : 4.275E+018  hours   (1.781E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       6.49e-011       1.79         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement