ChemSpider 2D Image | 2,4-Dimethoxy-5-[(2E)-3-phenyl-2-propen-1-yl]-1,3-benzenediol | C17H18O4

2,4-Dimethoxy-5-[(2E)-3-phenyl-2-propen-1-yl]-1,3-benzenediol

  • Molecular FormulaC17H18O4
  • Average mass286.322 Da
  • Monoisotopic mass286.120514 Da
  • ChemSpider ID8260921

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzenediol, 2,4-dimethoxy-5-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
2,4-Dimethoxy-5-[(2E)-3-phenyl-2-propen-1-yl]-1,3-benzenediol [ACD/IUPAC Name]
2,4-Diméthoxy-5-[(2E)-3-phényl-2-propén-1-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
2,4-Dimethoxy-5-[(2E)-3-phenyl-2-propen-1-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
385437-36-5 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL523511/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 241.0±27.3 °C
Index of Refraction: 1.628
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.70
ACD/KOC (pH 5.5): 610.48
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.40
ACD/KOC (pH 7.4): 607.12
Polar Surface Area: 59 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 236.0±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  10.11
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.751E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2894
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3860
   Biowin6 (MITI Non-Linear Model):   0.1937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5712
 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):  1.07E-005 Pa (8.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  2.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.2732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 266.8732 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.703 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.857 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.544E+004
      Log Koc:  4.744 

 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 = 2.153 (BCF = 142.1)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.505E+010  hours   (3.127E+009 days)
    Half-Life from Model Lake : 8.188E+011  hours   (3.412E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       1.39e-006       0.795        1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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