ChemSpider 2D Image | Dihydropiceatannol | C14H14O4

Dihydropiceatannol

  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID134356

More details:

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

1,2-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethyl)-
1,2-Benzenediol, 4-[2-(3,5-dihydroxyphenyl)ethyl]- [ACD/Index Name]
22318-80-5 [RN]
4-[2-(3,5-Dihydroxyphenyl)ethyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[2-(3,5-Dihydroxyphényl)éthyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[2-(3,5-Dihydroxyphenyl)ethyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-[2-(3,5-Dihydroxyphenyl)ethyl]benzene-1,2-diol
Dihydropiceatannol
3,3',4,5'-tetrahydroxybibenzyl
4-(3,5-dihydroxyphenethyl)-1,2-benzenediol
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 482.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 238.2±20.5 °C
Index of Refraction: 1.694
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.21
ACD/KOC (pH 5.5): 244.19
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.99
ACD/KOC (pH 7.4): 240.71
Polar Surface Area: 81 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 176.7±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  369.6
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-020  atm-m3/mole
   Group Method:   4.25E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -17.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2029
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1743
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3428
 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):  6.68E-006 Pa (5.01E-008 mm Hg)
  Log Koa (Koawin est  ): 20.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  5.31E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8576 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (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 = 1.470 (BCF = 29.52)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.162E+016  hours   (9.008E+014 days)
    Half-Life from Model Lake : 2.358E+017  hours   (9.827E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       7.54e-012       1.27         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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