ChemSpider 2D Image | Methyl (2E,3E,5E)-6-[(2S,2'R)-5',5'-dimethyl-2'-(2-methyl-1-propen-1-yl)spiro[1,4-benzodioxine-2,4'-[1,3]dioxolan]-7-yl]-2-(methoxymethylene)-3-methyl-3,5-hexadienoate | C26H32O7

Methyl (2E,3E,5E)-6-[(2S,2'R)-5',5'-dimethyl-2'-(2-methyl-1-propen-1-yl)spiro[1,4-benzodioxine-2,4'-[1,3]dioxolan]-7-yl]-2-(methoxymethylene)-3-methyl-3,5-hexadienoate

  • Molecular FormulaC26H32O7
  • Average mass456.528 Da
  • Monoisotopic mass456.214813 Da
  • ChemSpider ID9038698

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3,5-Hexadienoic acid, 6-[(2S,2'R)-5',5'-dimethyl-2'-(2-methyl-1-propen-1-yl)spiro[1,4-benzodioxin-2(3H),4'-[1,3]dioxolan]-7-yl]-2-(methoxymethylene)-3-methyl-, methyl ester, (2E,3E,5E)- [ACD/Index Name]
Methyl (2E,3E,5E)-6-[(2S,2'R)-5',5'-dimethyl-2'-(2-methyl-1-propen-1-yl)spiro[1,4-benzodioxine-2,4'-[1,3]dioxolan]-7-yl]-2-(methoxymethylene)-3-methyl-3,5-hexadienoate [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 252.6±30.2 °C
Index of Refraction: 1.561
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1231.27
ACD/KOC (pH 5.5): 5671.17
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1231.27
ACD/KOC (pH 7.4): 5671.17
Polar Surface Area: 72 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 385.4±5.0 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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.005224
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085411 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 :   2.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -9.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4417
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7640  (months      )
   Biowin4 (Primary Survey Model) :   3.2362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3184
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3677
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 16.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  5.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.3889 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.595 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   107.055000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     15.415 Min
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.3
      Log Koc:  2.532 

 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 = 4.181 (BCF = 1.518e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.906E+008  hours   (2.044E+007 days)
    Half-Life from Model Lake : 5.352E+009  hours   (2.23E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.000435        0.194        1000       
   Water     1.86            1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 5.31e+003 hr

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