ChemSpider 2D Image | 5-[(E)-2-(2,5-Dihydroxyphenyl)vinyl]-2-hydroxybenzoic acid | C15H12O5

5-[(E)-2-(2,5-Dihydroxyphenyl)vinyl]-2-hydroxybenzoic acid

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID4510029
  • Double-bond stereo - Double-bond stereo


More details:






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

5-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid
5-[(E)-2-(2,5-Dihydroxyphenyl)vinyl]-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
5-[(E)-2-(2,5-Dihydroxyphenyl)vinyl]-2-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 5-[(E)-2-(2,5-dihydroxyphényl)vinyl]-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxy- [ACD/Index Name]
(E)-5-(2,5-Dihydroxystyryl)-2-hydroxybenzoic acid
150258-63-2 [RN]
5-(2-(2,5-Dihydroxyphenyl)vinyl)-2-hydroxybenzoic acid
5-[(E)-2-(2,5-Dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid, 3-Carboxy-2',4,5'-trihydroxy-trans-stilbene
5-[(E)-2-(2,5-Dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid; 3-Carboxy-2',4,5'-trihydroxy-trans-stilbene
More...

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

AIDS140992 [DBID]
AIDS-140992 [DBID]
NSC 655253 [DBID]
NSC655253 [DBID]
  • Miscellaneous
    • Safety:

      Harmful/Irritant/Light Sensitive/Store under Argon/Store under -20?C SynQuest 2929-1-06
      Harmful/Irritant/Light Sensitive/Store under Argon/Store under -20°C SynQuest 2929-1-06

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

Density: 1.5±0.1 g/cm3
Boiling Point: 563.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 308.9±26.6 °C
Index of Refraction: 1.787
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.75
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.23
Polar Surface Area: 98 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 85.7±3.0 dyne/cm
Molar Volume: 180.5±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  37.2
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.209 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-018  atm-m3/mole
   Group Method:   7.73E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.974E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -15.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1422
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8545  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5335
   Biowin6 (MITI Non-Linear Model):   0.3439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6242
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.21E-007 Pa (1.66E-009 mm Hg)
  Log Koa (Koawin est  ): 19.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  1.12E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5122 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.1122 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.418 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.308 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8076
      Log Koc:  3.907 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+014  hours   (1.14E+013 days)
    Half-Life from Model Lake : 2.986E+015  hours   (1.244E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       4.41e-008       1.23         1000       
   Water     15.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.37            3.24e+003    0          
     Persistence Time: 792 hr




                    

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