ChemSpider 2D Image | Pterostilbene | C16H16O3

Pterostilbene

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID4445042
  • Double-bond stereo - Double-bond stereo


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

(E)-pterostilbene
3,5-dimethoxy-4'-hydroxystilbene
3,5-Dimethoxy-4'-hydroxy-trans-stilbene
3',5'-Dimethoxy-4-stilbenol
4-(2-(3,5-Dimethoxyphenyl)ethenyl)phenol
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
4-[(E)-2-(3,5-Diméthoxyphényl)éthènyl]phénol
4-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]phenol [ACD/IUPAC Name]
4-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]phenol [German] [ACD/IUPAC Name]
4-[(E)-2-(3,5-Diméthoxyphényl)vinyl]phénol [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:8630 [DBID]
C10287 [DBID]
NSC613735 [DBID]
P1499_SIGMA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 208.1±25.9 °C
Index of Refraction: 1.640
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 504.12
ACD/KOC (pH 5.5): 2992.78
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 502.76
ACD/KOC (pH 7.4): 2984.69
Polar Surface Area: 39 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 219.1±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-007  (Modified Grain method)
    Subcooled liquid VP: 6.02E-006 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):  21.24
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-011  atm-m3/mole
   Group Method:   3.97E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.050E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -8.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0052
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4750
   Biowin6 (MITI Non-Linear Model):   0.3094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2986
 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):  0.000803 Pa (6.02E-006 mm Hg)
  Log Koa (Koawin est  ): 12.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  2.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.1992 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 265.7992 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.826 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.973 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): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.709E+004
      Log Koc:  4.233 

 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 = 2.538 (BCF = 345.5)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.361E+005  hours   (9838 days)
    Half-Life from Model Lake : 2.576E+006  hours   (1.073E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0153          0.683        1000       
   Water     13.7            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  5.28            8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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