ChemSpider 2D Image | 3'-Hydroxypterostilbene | C16H16O4

3'-Hydroxypterostilbene

  • Molecular FormulaC16H16O4
  • Average mass272.296 Da
  • Monoisotopic mass272.104858 Da
  • ChemSpider ID8214433
  • 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-(3,5-dimethoxyphenyl)ethenyl]- [ACD/Index Name]
3′-Hydroxypterostilbene
3'-Hydroxypterostilbene
4-(2-(3,5-dimethoxyphenyl)ethenyl)-1,2-benzenediol
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol
4-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(E)-2-(3,5-Diméthoxyphényl)vinyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]benzene-1,2-diol
475231-21-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 469.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 237.8±28.7 °C
Index of Refraction: 1.665
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.25
ACD/KOC (pH 5.5): 1797.18
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 244.52
ACD/KOC (pH 7.4): 1777.40
Polar Surface Area: 59 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 217.5±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-009  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  44.36
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-015  atm-m3/mole
   Group Method:   4.88E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.394E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -12.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1133
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.2898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4748
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 16.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  6.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.3392 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 265.9392 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.810 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.958 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): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.826E+004
      Log Koc:  4.451 

 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 = 2.169 (BCF = 147.5)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.98E+009  hours   (8.249E+007 days)
    Half-Life from Model Lake :  2.16E+010  hours   (8.999E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       2.53e-005       0.683        1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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