ChemSpider 2D Image | 4-[2-(3,5-Dihydroxyphenyl)vinyl]-1,3-benzenediol | C14H12O4

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

  • Molecular FormulaC14H12O4
  • Average mass244.243 Da
  • Monoisotopic mass244.073563 Da
  • ChemSpider ID65958

More details:

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

1,3-Benzenediol, 4-[2-(3,5-dihydroxyphenyl)ethenyl]- [ACD/Index Name]
4-[2-(3,5-Dihydroxyphenyl)vinyl]-1,3-benzenediol [ACD/IUPAC Name]
4-[2-(3,5-Dihydroxyphényl)vinyl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[2-(3,5-Dihydroxyphenyl)vinyl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
4721-07-7 [RN]

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

NSC315550 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 523.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 260.8±19.2 °C
Index of Refraction: 1.801
Molar Refractivity: 71.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.84
ACD/KOC (pH 5.5): 546.26
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.23
ACD/KOC (pH 7.4): 527.41
Polar Surface Area: 81 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 82.9±3.0 dyne/cm
Molar Volume: 166.4±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-010  (Modified Grain method)
    Subcooled liquid VP: 3.96E-008 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):  578.6
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-020  atm-m3/mole
   Group Method:   1.12E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.943E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -18.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0945
   Biowin2 (Non-Linear Model)     :   0.9599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3041
   Biowin6 (MITI Non-Linear Model):   0.1426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4393
 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):  5.28E-006 Pa (3.96E-008 mm Hg)
  Log Koa (Koawin est  ): 20.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  1.65E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.9600 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.5600 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.970 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.109 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): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.463E+005
      Log Koc:  5.165 

 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 = 1.305 (BCF = 20.17)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  8.17E+016  hours   (3.404E+015 days)
    Half-Life from Model Lake : 8.913E+017  hours   (3.714E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       5.77e-012       0.685        1000       
   Water     18.2            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.149           3.24e+003    0          
     Persistence Time: 759 hr

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