ChemSpider 2D Image | (2Z)-2-({[(2E)-3-(7-Methoxy-1,3-benzodioxol-5-yl)-2-propen-1-yl]oxy}carbonyl)-2-buten-1-yl (2Z)-2-methyl-2-butenoate | C21H24O7

(2Z)-2-({[(2E)-3-(7-Methoxy-1,3-benzodioxol-5-yl)-2-propen-1-yl]oxy}carbonyl)-2-buten-1-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC21H24O7
  • Average mass388.411 Da
  • Monoisotopic mass388.152191 Da
  • ChemSpider ID4947793

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-({[(2E)-3-(7-Methoxy-1,3-benzodioxol-5-yl)-2-propen-1-yl]oxy}carbonyl)-2-buten-1-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(2Z)-2-({[(2E)-3-(7-Methoxy-1,3-benzodioxol-5-yl)-2-propen-1-yl]oxy}carbonyl)-2-buten-1-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (2Z)-2-({[(2E)-3-(7-méthoxy-1,3-benzodioxol-5-yl)-2-propén-1-yl]oxy}carbonyl)-2-butén-1-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (2Z)-2-[[[(2E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-propen-1-yl]oxy]carbonyl]-2-buten-1-yl ester, (2Z)- [ACD/Index Name]
(Z)-(E)-3-(7-methoxybenzo[d][1,3]dioxol-5-yl)allyl 2-((((Z)-2-methylbut-2-enoyl)oxy)methyl)but-2-enoate
2-BUTENOIC ACID, 2-METHYL-, 2-(((3-(7-METHOXY-1,3-BENZODIOXOL-5-YL)-2-PROPENYL)OXY)CARBONYL)-2-BUTENYL ESTER, (Z,Z,?)-
67008-16-6 [RN]
Anthriscusin
O-((Z)-2-Angeloyloxymethyl-2-butenoyl)-3-methoxy-4, 5-methylenedioxycinnamyl alcohol

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 545.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 237.2±30.2 °C
    Index of Refraction: 1.558
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 429.09
    ACD/KOC (pH 5.5): 2666.74
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 429.09
    ACD/KOC (pH 7.4): 2666.74
    Polar Surface Area: 80 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 324.5±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-008  (Modified Grain method)
    Subcooled liquid VP: 5.71E-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):  0.1414
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-012  atm-m3/mole
   Group Method:   1.86E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -9.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3067
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9766  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9911
   Biowin6 (MITI Non-Linear Model):   0.8456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8426
 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):  7.61E-005 Pa (5.71E-007 mm Hg)
  Log Koa (Koawin est  ): 15.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0394 
       Octanol/air (Koa) model:  307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.587 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.5122 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 324.1122 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.331 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.761 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.612499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    28.437498 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    76.356 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    58.030 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7840
      Log Koc:  3.894 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.121E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.959  years  
  Kb Half-Life at pH 7:      19.587  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.274 (BCF = 1878)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6206  hours   (258.6 days)
    Half-Life from Model Lake : 6.786E+004  hours   (2828 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0151          0.495        1000       
   Water     10.2            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  33              8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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