ChemSpider 2D Image | 4-Isopropylphenyl (2E)-3-(3,4-dimethoxyphenyl)acrylate | C20H22O4

4-Isopropylphenyl (2E)-3-(3,4-dimethoxyphenyl)acrylate

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID594572
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(3,4-Diméthoxyphényl)acrylate de 4-isopropylphényle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, 4-(1-methylethyl)phenyl ester, (2E)- [ACD/Index Name]
4-Isopropylphenyl (2E)-3-(3,4-dimethoxyphenyl)acrylate [ACD/IUPAC Name]
4-Isopropylphenyl-(2E)-3-(3,4-dimethoxyphenyl)acrylat [German] [ACD/IUPAC Name]
(4-propan-2-ylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
(E)-4-isopropylphenyl 3-(3,4-dimethoxyphenyl)acrylate
290839-52-0 [RN]
4-(methylethyl)phenyl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
4-(propan-2-yl)phenyl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
5637-15-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00048257 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 469.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 205.3±28.8 °C
    Index of Refraction: 1.566
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 760.44
    ACD/KOC (pH 5.5): 4016.69
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 760.44
    ACD/KOC (pH 7.4): 4016.69
    Polar Surface Area: 45 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 294.0±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) =  4.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  410.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  150.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
        Subcooled liquid VP: 4.66E-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):  0.8738
           log Kow used: 4.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.13837 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.04E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.214E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.67  (KowWin est)
      Log Kaw used:  -6.371  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.041
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0848
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4270  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6915  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5371
       Biowin6 (MITI Non-Linear Model):   0.3619
     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):  0.000621 Pa (4.66E-006 mm Hg)
      Log Koa (Koawin est  ): 11.041
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00483 
           Octanol/air (Koa) model:  0.027 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.149 
           Mackay model           :  0.279 
           Octanol/air (Koa) model:  0.683 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  44.5596 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  47.2196 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    2.880 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    2.718 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): 0.214 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.439E+004
          Log Koc:  4.158 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.951E-002  L/mol-sec
      Kb Half-Life at pH 8:     100.898  days   
      Kb Half-Life at pH 7:       2.762  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.900 (BCF = 793.4)
           log Kow used: 4.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.017E+005  hours   (4238 days)
        Half-Life from Model Lake :  1.11E+006  hours   (4.624E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              64.58  percent
        Total biodegradation:        0.58  percent
        Total sludge adsorption:    63.99  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       0.0546          4.72         1000       
       Water     11              900          1000       
       Soil      76.8            1.8e+003     1000       
       Sediment  12.2            8.1e+003     0          
         Persistence Time: 1.7e+003 hr
    
    
    
    
                        

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