ChemSpider 2D Image | Methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylene)-3-methyl-6-[(3S)-3-{2-[(2-methyl-3-buten-2-yl)oxy]-2-propanyl}-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-hexadienoate | C27H36O7

Methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylene)-3-methyl-6-[(3S)-3-{2-[(2-methyl-3-buten-2-yl)oxy]-2-propanyl}-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-hexadienoate

  • Molecular FormulaC27H36O7
  • Average mass472.570 Da
  • Monoisotopic mass472.246094 Da
  • ChemSpider ID4977807
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2E,3E,5E)-4-Méthoxy-2-(méthoxyméthylène)-3-méthyl-6-[(3S)-3-{2-[(2-méthyl-3-butén-2-yl)oxy]-2-propanyl}-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-hexadiénoate de méthyle [French] [ACD/IUPAC Name]
3,5-Hexadienoic acid, 6-[(3S)-3-[1-[(1,1-dimethyl-2-propen-1-yl)oxy]-1-methylethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methoxy-2-(methoxymethylene)-3-methyl-, methyl ester, (2E,3E,5E)- [ACD/Index Name]
3,5-Hexadienoic acid, 6-[(3S)-3-[1-[(1,1-dimethyl-2-propenyl)oxy]-1-methylethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methoxy-2-(methoxymethylene)-3-methyl-, methyl ester, (2E,3E,5E)-
Methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylene)-3-methyl-6-[(3S)-3-{2-[(2-methyl-3-buten-2-yl)oxy]-2-propanyl}-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-hexadienoate [ACD/IUPAC Name]
Methyl-(2E,3E,5E)-4-methoxy-2-(methoxymethylen)-3-methyl-6-[(3S)-3-{2-[(2-methyl-3-buten-2-yl)oxy]-2-propanyl}-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-hexadienoat [German] [ACD/IUPAC Name]

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

AIDS112223 [DBID]
AIDS-112223 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 591.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 249.9±30.2 °C
Index of Refraction: 1.534
Molar Refractivity: 133.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1631.39
ACD/KOC (pH 5.5): 6936.60
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1631.39
ACD/KOC (pH 7.4): 6936.60
Polar Surface Area: 72 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 428.0±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.03131
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.375E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -9.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4494
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7285  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2130  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2773
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5208
 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):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  140 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 426.5666 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.054 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   316.950012 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.207 Min
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.1
      Log Koc:  2.728 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.388 (BCF = 2446)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+008  hours   (6.075E+006 days)
    Half-Life from Model Lake :  1.59E+009  hours   (6.627E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.000284        0.0758       1000       
   Water     2.88            4.32e+003    1000       
   Soil      70              8.64e+003    1000       
   Sediment  27.2            3.89e+004    0          
     Persistence Time: 7.95e+003 hr




                    

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