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Search term: MF = 'C_{25}H_{22}O_{5}'
ChemSpider 2D Image | MFCD01235371 | C25H22O5

MFCD01235371

  • Molecular FormulaC25H22O5
  • Average mass402.439 Da
  • Monoisotopic mass402.146729 Da
  • ChemSpider ID5019642

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[2-(Benzyloxy)-5-methoxyphenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[2-(Benzyloxy)-5-methoxyphenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[2-(Benzyloxy)-5-méthoxyphényl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-methoxy-2-(phenylmethoxy)phenyl]-, (2E)- [ACD/Index Name]
MFCD01235371
(2E)-1-[2-(benzyloxy)-5-methoxyphenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
(2E)-3-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-1-[5-methoxy-2-(phenylmethoxy)phenyl]prop-2-en-1-one
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
1-(2-BENZYLOXY-5-METHOXY-PHENYL)-3-(2,3-DIHYDRO-BENZO(1,4)DIOXIN-6-YL)-PROPENONE
96755-19-0 [RN]

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

ZINC04070531 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 605.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 262.6±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 115.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1637.18
    ACD/KOC (pH 5.5): 6954.22
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1637.18
    ACD/KOC (pH 7.4): 6954.22
    Polar Surface Area: 54 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 327.4±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-011  (Modified Grain method)
    Subcooled liquid VP: 7.48E-009 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):  0.05111
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083723 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.895E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2185
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0769  (months      )
   Biowin4 (Primary Survey Model) :   3.5582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5005
   Biowin6 (MITI Non-Linear Model):   0.2276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1493
 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):  9.97E-007 Pa (7.48E-009 mm Hg)
  Log Koa (Koawin est  ): 16.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01 
       Octanol/air (Koa) model:  2.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5723 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  82.2323 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.613 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.561 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.295E+005
      Log Koc:  5.919 

 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 = 2.754 (BCF = 567.4)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.163E+010  hours   (4.845E+008 days)
    Half-Life from Model Lake : 1.269E+011  hours   (5.286E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       5.42e-005       2.87         1000       
   Water     3.73            1.44e+003    1000       
   Soil      59.1            2.88e+003    1000       
   Sediment  37.2            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

    Click to predict properties on the Chemicalize site


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