ChemSpider 2D Image | 5-methoxy-3-(2-phenylethenyl)-2,4-bis(4-hydroxybenzyl)phenol | C29H26O4

5-methoxy-3-(2-phenylethenyl)-2,4-bis(4-hydroxybenzyl)phenol

  • Molecular FormulaC29H26O4
  • Average mass438.514 Da
  • Monoisotopic mass438.183105 Da
  • ChemSpider ID4477772

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Bis(4-hydroxybenzyl)-5-methoxy-3-[(E)-2-phenylvinyl]phenol [ACD/IUPAC Name]
2,4-Bis(4-hydroxybenzyl)-5-methoxy-3-[(E)-2-phenylvinyl]phenol [German] [ACD/IUPAC Name]
2,4-Bis(4-hydroxybenzyl)-5-méthoxy-3-[(E)-2-phénylvinyl]phénol [French] [ACD/IUPAC Name]
5-methoxy-3-(2-phenylethenyl)-2,4-bis(4-hydroxybenzyl)phenol
Phenol, 2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[(E)-2-phenylethenyl]- [ACD/Index Name]
152383-83-0 [RN]
152464-78-3 [RN]
2,4-Bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-(2-phenylethenyl)phenol
5-Methoxy-3-(2-phenyl-E-E-ethenyl)-2,4-bis(4-hydroxybenzyl) phenol
5-METHOXY-3-(2-PHENYLVINYL)-2,4-BIS(4-HYDROXYBENZYL)PHENOL
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 672.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 360.5±31.5 °C
Index of Refraction: 1.694
Molar Refractivity: 134.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20745.74
ACD/KOC (pH 5.5): 42818.63
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20603.82
ACD/KOC (pH 7.4): 42525.71
Polar Surface Area: 70 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 350.7±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-016  (Modified Grain method)
    Subcooled liquid VP: 1.83E-013 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):  0.004662
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-020  atm-m3/mole
   Group Method:   2.34E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.951E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -17.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2555
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2134  (months      )
   Biowin4 (Primary Survey Model) :   3.2791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1881
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3318
 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):  2.44E-011 Pa (1.83E-013 mm Hg)
  Log Koa (Koawin est  ): 24.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+005 
       Octanol/air (Koa) model:  1.49E+012 
   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 = 259.5176 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 267.1176 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.675 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.830 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.186E+008
      Log Koc:  8.503 

 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 = 4.523 (BCF = 3.334e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.24E+016  hours   (2.183E+015 days)
    Half-Life from Model Lake : 5.716E+017  hours   (2.382E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       4.68e-007       0.681        1000       
   Water     1.24            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 6.16e+003 hr

Click to predict properties on the Chemicalize site


Advertisement