ChemSpider 2D Image | 5-{2-[4-Hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-vinyl}-benzene-1,3-diol | C19H20O3

5-{2-[4-Hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-vinyl}-benzene-1,3-diol

  • Molecular FormulaC19H20O3
  • Average mass296.360 Da
  • Monoisotopic mass296.141235 Da
  • ChemSpider ID552614

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzenediol, 5-[(E)-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]ethenyl]- [ACD/Index Name]
1,3-benzenediol, 5-[(E)-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]ethenyl]-
5-{(E)-2-[4-Hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]vinyl}-1,3-benzenediol [ACD/IUPAC Name]
5-{(E)-2-[4-Hydroxy-3-(3-méthyl-2-butén-1-yl)phényl]vinyl}-1,3-benzènediol [French] [ACD/IUPAC Name]
5-{(E)-2-[4-Hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]vinyl}-1,3-benzoldiol [German] [ACD/IUPAC Name]
5-{(E)-2-[4-Hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]vinyl}benzene-1,3-diol
5-{2-[4-Hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-vinyl}-benzene-1,3-diol
3-( , -Dimethylallyl)resveratrol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457145/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 488.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 227.9±14.7 °C
Index of Refraction: 1.685
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1185.22
ACD/KOC (pH 5.5): 5518.21
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1165.89
ACD/KOC (pH 7.4): 5428.20
Polar Surface Area: 61 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 243.7±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-010  (Modified Grain method)
    Subcooled liquid VP: 8.29E-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):  1.116
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.857E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -13.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0086
   Biowin2 (Non-Linear Model)     :   0.8912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0361
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0042
 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):  1.11E-006 Pa (8.29E-009 mm Hg)
  Log Koa (Koawin est  ): 19.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  3.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 344.9260 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 352.5260 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.327 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.846 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.599998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    68.199997 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    29.681 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    24.197 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.487E+006
      Log Koc:  6.172 

 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 = 3.486 (BCF = 3063)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+012  hours   (8.467E+010 days)
    Half-Life from Model Lake : 2.217E+013  hours   (9.237E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       3.5e-007        0.297        1000       
   Water     5.78            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  32.9            8.1e+003     0          
     Persistence Time: 2.68e+003 hr

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