ChemSpider 2D Image | Dihydro-resveratrol | C14H14O3

Dihydro-resveratrol

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID161607

More details:






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

1,3-Benzenediol, 5-[2-(4-hydroxyphenyl)ethyl]- [ACD/Index Name]
5-[2-(4-Hydroxyphenyl)ethyl]-1,3-benzenediol [ACD/IUPAC Name]
5-[2-(4-Hydroxyphényl)éthyl]-1,3-benzènediol [French] [ACD/IUPAC Name]
5-[2-(4-Hydroxyphenyl)ethyl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
5-[2-(4-Hydroxyphenyl)ethyl]benzene-1,3-diol
58436-28-5 [RN]
Dihydroresveratrol
Dihydro-resveratrol [Wiki]
[58436-28-5] [RN]
151363-17-6 [RN]
More...

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

C10255 [DBID]
NSC723534 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 430.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 210.9±14.7 °C
Index of Refraction: 1.662
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.17
ACD/KOC (pH 5.5): 707.13
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.52
ACD/KOC (pH 7.4): 700.28
Polar Surface Area: 61 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 178.2±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  175.7
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-016  atm-m3/mole
   Group Method:   3.46E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -13.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0947
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1659
   Biowin6 (MITI Non-Linear Model):   0.1126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1667
 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):  6.52E-005 Pa (4.89E-007 mm Hg)
  Log Koa (Koawin est  ): 16.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  1.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.624 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7176 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): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.848E+004
      Log Koc:  4.947 

 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 = 1.840 (BCF = 69.17)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.568E+012  hours   (1.07E+011 days)
    Half-Life from Model Lake : 2.801E+013  hours   (1.167E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       8.05e-009       1.27         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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