ChemSpider 2D Image | 4-[(E)-2-(3-Hydroxyphenyl)vinyl]-1,2-benzenediol | C14H12O3

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

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID8641723
  • Double-bond stereo - Double-bond stereo


More details:






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

1,2-Benzenediol, 4-[(E)-2-(3-hydroxyphenyl)ethenyl]- [ACD/Index Name]
4-[(E)-2-(3-hydroxyphenyl)ethenyl]benzene-1,2-diol
4-[(E)-2-(3-Hydroxyphenyl)vinyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(E)-2-(3-Hydroxyphényl)vinyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(E)-2-(3-Hydroxyphenyl)vinyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-[(E)-2-(3-Hydroxyphenyl)vinyl]benzene-1,2-diol
1,2-BENZENEDIOL, 4-[(1E)-2-(3-HYDROXYPHENYL)ETHENYL]-
3,3',4-trihydroxystilbene
4-[2-(3-Hydroxy-phenyl)-vinyl]-benzene-1,2-diol
70709-66-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 463.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 230.3±23.3 °C
Index of Refraction: 1.763
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.33
ACD/KOC (pH 5.5): 647.00
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.40
ACD/KOC (pH 7.4): 636.90
Polar Surface Area: 61 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 167.9±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  275
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-016  atm-m3/mole
   Group Method:   9.09E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9863
   Biowin2 (Non-Linear Model)     :   0.9237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8639  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2957
   Biowin6 (MITI Non-Linear Model):   0.1544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2632
 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):  5.17E-005 Pa (3.88E-007 mm Hg)
  Log Koa (Koawin est  ): 17.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.058 
       Octanol/air (Koa) model:  5.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7234 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 117.3233 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.170 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.094 Hrs (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 =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.033E+004
      Log Koc:  4.956 

 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 = 1.674 (BCF = 47.25)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.731E+012  hours   (4.055E+011 days)
    Half-Life from Model Lake : 1.062E+014  hours   (4.423E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       5.85e-009       1.13         1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.325           3.24e+003    0          
     Persistence Time: 776 hr




                    

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