ChemSpider 2D Image | TMS | C18H20O4

TMS

  • Molecular FormulaC18H20O4
  • Average mass300.349 Da
  • Monoisotopic mass300.136169 Da
  • ChemSpider ID4510289

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(2,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)ethene
1,3-Dimethoxy-5-[(E)-2-(2,4-dimethoxy-; phenyl)-vinyl]-benzene
1-[(1E)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
1-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2,4-dimethoxybenzene
1-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2,4-dimethoxy-benzene
1-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]-2,4-dimethoxybenzene [ACD/IUPAC Name]
1-[(E)-2-(3,5-Diméthoxyphényl)vinyl]-2,4-diméthoxybenzène [French] [ACD/IUPAC Name]
1-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]-2,4-dimethoxybenzol [German] [ACD/IUPAC Name]
1-[2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
2,3',4,5'-Tetramethoxystilbene
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cytochrome P450 Tocris Bioscience 1509
      Cytochrome P450 1B1 inhibitor Tocris Bioscience 1509
      Enzymes Tocris Bioscience 1509
      Metabolic Enzyme/Protease ; MedChem Express HY-19340
      P450 1B1 MedChem Express HY-19340
      Potent, selective and competitive inhibitor of cytochrome P450 1B1, an enzyme overexpressed in certain tumors (IC50 = 6 nM). 50- and 520-fold selective over P450 1A1 and 1A2 respectively. Inhibits can cer cell growth in vitro. Tocris Bioscience 1509
      Potent, selective and competitive inhibitor of cytochrome P450 1B1, an enzyme overexpressed in certain tumors (IC50 = 6 nM). 50- and 520-fold selective over P450 1A1 and 1A2 respectively. Inhibits cancer cell growth in vitro. Tocris Bioscience 1509

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 152.3±34.2 °C
Index of Refraction: 1.588
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1412.05
ACD/KOC (pH 5.5): 6255.48
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1412.05
ACD/KOC (pH 7.4): 6255.48
Polar Surface Area: 37 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 268.6±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-007  (Modified Grain method)
    Subcooled liquid VP: 1.3E-005 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):  0.8851
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-009  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.206E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -7.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1322
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6628
   Biowin6 (MITI Non-Linear Model):   0.5003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5102
 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):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 12.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.7184 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 267.3184 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.652 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.809 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]
   Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.055E+005
      Log Koc:  5.023 

 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 = 3.033 (BCF = 1078)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      49.41  hours   (2.059 days)
    Half-Life from Model Lake :      684.3  hours   (28.51 days)

 Removal In Wastewater Treatment:
    Total removal:              72.52  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.61  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0275          0.68         1000       
   Water     12.2            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  20.1            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

Click to predict properties on the Chemicalize site


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