ChemSpider 2D Image | (2E)-1-[2,4-Dimethoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-isopropylphenyl)-2-propen-1-one | C25H30O3

(2E)-1-[2,4-Dimethoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-isopropylphenyl)-2-propen-1-one

  • Molecular FormulaC25H30O3
  • Average mass378.504 Da
  • Monoisotopic mass378.219482 Da
  • ChemSpider ID5575244

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[2,4-Dimethoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-isopropylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[2,4-Dimethoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-isopropylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[2,4-Diméthoxy-5-(3-méthyl-2-butén-1-yl)phényl]-3-(4-isopropylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[2,4-dimethoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
(E)-1-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
1-[2,4-dimethoxy-5-(3-methyl-2-butenyl)phenyl]-3-(4-isopropylphenyl)-2-propen-1-one
214264-18-3 [RN]
4-Isopropyl-2',4'-dimethoxy-5'-prenylchalcone
ICIUTEMGFDFTHB-GXDHUFHOSA-N

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

AK-087/42718248 [DBID]
ZINC04473138 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 527.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 265.1±16.5 °C
    Index of Refraction: 1.562
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.22
    ACD/LogD (pH 5.5): 6.27
    ACD/BCF (pH 5.5): 34546.76
    ACD/KOC (pH 5.5): 61684.41
    ACD/LogD (pH 7.4): 6.27
    ACD/BCF (pH 7.4): 34546.76
    ACD/KOC (pH 7.4): 61684.41
    Polar Surface Area: 36 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 363.7±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) =  7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-009  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.001271
       log Kow used: 7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032896 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 :   5.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.085E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.63  (KowWin est)
  Log Kaw used:  -6.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9473
   Biowin2 (Non-Linear Model)     :   0.9444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0743  (months      )
   Biowin4 (Primary Survey Model) :   3.2966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0991
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6735
 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):  2.73E-005 Pa (2.05E-007 mm Hg)
  Log Koa (Koawin est  ): 14.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  45.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.7798 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 314.4398 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.700 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.492 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.049999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    37.463 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    36.591 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.541E+005
      Log Koc:  5.188 

 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 = 3.109 (BCF = 1286)
       log Kow used: 7.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+005  hours   (8460 days)
    Half-Life from Model Lake : 2.215E+006  hours   (9.23E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00344         0.355        1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.72e+003 hr

    Click to predict properties on the Chemicalize site


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