ChemSpider 2D Image | Strobilurin G | C26H34O6

Strobilurin G

  • Molecular FormulaC26H34O6
  • Average mass442.545 Da
  • Monoisotopic mass442.235535 Da
  • ChemSpider ID4945424

  • 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,3Z,5E)-6-{(3S)-4,4-Diméthyl-3-[(3-méthyl-2-butén-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxépin-7-yl}-2-(méthoxyméthylène)-3-méthyl-3,5-hexadiénoate de méthyle [French] [ACD/IUPAC Name]
132056-04-3 [RN]
3,5-Hexadienoic acid, 6-[(3S)-3,4-dihydro-4,4-dimethyl-3-[(3-methyl-2-buten-1-yl)oxy]-2H-1,5-benzodioxepin-7-yl]-2-(methoxymethylene)-3-methyl-, methyl ester, (2E,3Z,5E)- [ACD/Index Name]
Methyl (2E,3Z,5E)-6-{(3S)-4,4-dimethyl-3-[(3-methyl-2-buten-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylene)-3-methyl-3,5-hexadienoate [ACD/IUPAC Name]
Methyl-(2E,3Z,5E)-6-{(3S)-4,4-dimethyl-3-[(3-methyl-2-buten-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylen)-3-methyl-3,5-hexadienoat [German] [ACD/IUPAC Name]
Strobilurin G
(2E,3Z,5E)-6-[(3S)-2,2-dimethyl-3-(3-methylbut-2-enoxy)-3,4-dihydro-1,5-benzodioxepin-8-yl]-2-(methoxymethylene)-3-methylhexa-3,5-dienoic acid methyl ester
(2E,3Z,5E)-6-[(3S)-2,2-dimethyl-3-(3-methylbut-2-enoxy)-3,4-dihydro-1,5-benzodioxepin-8-yl]-2-(methoxymethylene)-3-methyl-hexa-3,5-dienoic acid methyl ester
129145-64-8 [RN]
3,5-Hexadienoic acid, 6-(3,4-dihydro-4,4-dimethyl-3-((3-methyl-2-butenyl)oxy)-2H-1,5-benzodioxepin-7-yl)-2-(methoxymethylene)-3-methyl-, methyl ester
More...

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

49G3784VEO [DBID]
UNII:49G3784VEO [DBID]
UNII-49G3784VEO [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 243.9±30.2 °C
Index of Refraction: 1.541
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3192.68
ACD/KOC (pH 5.5): 11216.80
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3192.68
ACD/KOC (pH 7.4): 11216.80
Polar Surface Area: 63 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 397.8±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-010  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  0.0101
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44584 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 :   1.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.912E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -8.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0962
   Biowin2 (Non-Linear Model)     :   0.0362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0157  (months      )
   Biowin4 (Primary Survey Model) :   3.4195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3403
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7502
 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):  4.17E-006 Pa (3.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 365.5544 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.067 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): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3693
      Log Koc:  3.567 

 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 = 4.003 (BCF = 1.007e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.402E+006  hours   (3.918E+005 days)
    Half-Life from Model Lake : 1.026E+008  hours   (4.274E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.00193         0.188        1000       
   Water     2.62            1.44e+003    1000       
   Soil      37.7            2.88e+003    1000       
   Sediment  59.7            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

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