ChemSpider 2D Image | 4,4'-[(1E)-5-Hydroxy-4-(methoxymethyl)-1-pentene-1,5-diyl]diphenol | C19H22O4

4,4'-[(1E)-5-Hydroxy-4-(methoxymethyl)-1-pentene-1,5-diyl]diphenol

  • Molecular FormulaC19H22O4
  • Average mass314.376 Da
  • Monoisotopic mass314.151794 Da
  • ChemSpider ID9067661

  • Double-bond stereo - Double-bond stereo

More details:

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

4,4'-[(1E)-5-Hydroxy-4-(methoxymethyl)-1-penten-1,5-diyl]diphenol [German] [ACD/IUPAC Name]
4,4'-[(1E)-5-Hydroxy-4-(methoxymethyl)-1-pentene-1,5-diyl]diphenol [ACD/IUPAC Name]
4,4'-[(1E)-5-Hydroxy-4-(méthoxyméthyl)-1-pentène-1,5-diyl]diphénol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-hydroxy-α-[(3E)-4-(4-hydroxyphenyl)-1-(methoxymethyl)-3-buten-1-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 280.3±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.74
ACD/KOC (pH 5.5): 1063.18
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.19
ACD/KOC (pH 7.4): 1058.26
Polar Surface Area: 70 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 259.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-011  (Modified Grain method)
    Subcooled liquid VP: 2.49E-009 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):  253.4
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3974.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.595E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -15.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6409
   Biowin2 (Non-Linear Model)     :   0.1246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7685  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1848
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1978
 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):  3.32E-007 Pa (2.49E-009 mm Hg)
  Log Koa (Koawin est  ): 18.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04 
       Octanol/air (Koa) model:  2.24E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.8685 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 163.4685 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.823 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.785 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5496
      Log Koc:  3.740 

 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 = 1.076 (BCF = 11.92)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.739E+014  hours   (1.141E+013 days)
    Half-Life from Model Lake : 2.988E+015  hours   (1.245E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       3.07e-008       1.17         1000       
   Water     16.6            360          1000       
   Soil      83              720          1000       
   Sediment  0.368           3.24e+003    0          
     Persistence Time: 778 hr

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