ChemSpider 2D Image | 5-[(E)-2-(4-Methoxyphenyl)vinyl]-1,3-benzenediol | C15H14O3

5-[(E)-2-(4-Methoxyphenyl)vinyl]-1,3-benzenediol

  • Molecular FormulaC15H14O3
  • Average mass242.270 Da
  • Monoisotopic mass242.094299 Da
  • ChemSpider ID4863932
  • 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-methoxyphenyl)ethenyl]- [ACD/Index Name]
5-[(E)-2-(4-Methoxyphenyl)vinyl]-1,3-benzenediol [ACD/IUPAC Name]
5-[(E)-2-(4-Méthoxyphényl)vinyl]-1,3-benzènediol [French] [ACD/IUPAC Name]
5-[(E)-2-(4-Methoxyphenyl)vinyl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
5-[(E)-2-(4-Methoxyphenyl)vinyl]benzene-1,3-diol
(E)-5-(4-Methoxystyryl)benzene-1,3-diol
1,3-BENZENEDIOL, 5-[(1Z)-2-(4-METHOXYPHENYL)ETHENYL]-
13E-3,5-dihydroxy-4'-methoxystilbene
192710-89-7 [RN]
3,5-dihydroxy-4'-methoxystilbene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BML 233 [DBID]
SDCCGMLS-0066773.P001 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 223.8±20.1 °C
Index of Refraction: 1.692
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.55
ACD/KOC (pH 5.5): 1480.25
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.60
ACD/KOC (pH 7.4): 1457.10
Polar Surface Area: 50 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 193.5±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-008  (Modified Grain method)
    Subcooled liquid VP: 8E-007 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):  76.55
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-014  atm-m3/mole
   Group Method:   6.00E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -11.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9957
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3854
   Biowin6 (MITI Non-Linear Model):   0.2224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2809
 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):  0.000107 Pa (8E-007 mm Hg)
  Log Koa (Koawin est  ): 15.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  330 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.504 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.5096 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 265.1096 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.906 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.049 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): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.889E+004
      Log Koc:  4.590 

 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 = 2.106 (BCF = 127.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  6E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.519E+009  hours   (6.329E+007 days)
    Half-Life from Model Lake : 1.657E+010  hours   (6.904E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       9.8e-006        0.684        1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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