ChemSpider 2D Image | Strobilurin H | C17H20O4

Strobilurin H

  • Molecular FormulaC17H20O4
  • Average mass288.338 Da
  • Monoisotopic mass288.136169 Da
  • ChemSpider ID4945425
  • Double-bond stereo - Double-bond stereo


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

(2E,3Z,5E)-2-(Méthoxyméthylène)-6-(3-méthoxyphényl)-3-méthyl-3,5-hexadiénoate de méthyle [French] [ACD/IUPAC Name]
129145-65-9 [RN]
3,5-Hexadienoic acid, 2-(methoxymethylene)-6-(3-methoxyphenyl)-3-methyl-, methyl ester, (2E,3Z,5E)- [ACD/Index Name]
Methyl (2E,3Z,5E)-2-(methoxymethylene)-6-(3-methoxyphenyl)-3-methyl-3,5-hexadienoate [ACD/IUPAC Name]
Methyl-(2E,3Z,5E)-2-(methoxymethylen)-6-(3-methoxyphenyl)-3-methyl-3,5-hexadienoat [German] [ACD/IUPAC Name]
Strobilurin H
(2E,3Z,5E)-2-(methoxymethylene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoic acid methyl ester
(2E,3Z,5E)-2-(methoxymethylene)-6-(3-methoxyphenyl)-3-methyl-hexa-3,5-dienoic acid methyl ester
3,5-Hexadienoic acid, 2-(methoxymethylene)-6-(3-methoxyphenyl)-3-methyl-, methyl ester, (E,Z,E)-
3,5-Hexadienoic acid,2-(methoxymethylene)-6-(3-methoxyphenyl)-3-methyl-, methyl ester, (2E,3Z,5E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

96Y010CL9K [DBID]
UNII:96Y010CL9K [DBID]
UNII-96Y010CL9K [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: 447.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 197.5±28.8 °C
Index of Refraction: 1.547
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.78
ACD/KOC (pH 5.5): 897.92
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.78
ACD/KOC (pH 7.4): 897.92
Polar Surface Area: 45 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 266.6±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-006  (Modified Grain method)
    Subcooled liquid VP: 4.7E-005 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):  7.994
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.676 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 :   5.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.552E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -5.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5690
   Biowin2 (Non-Linear Model)     :   0.8597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4540
   Biowin6 (MITI Non-Linear Model):   0.1878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0654
 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):  0.00627 Pa (4.7E-005 mm Hg)
  Log Koa (Koawin est  ): 9.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000479 
       Octanol/air (Koa) model:  0.000682 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.0369 
       Octanol/air (Koa) model:  0.0518 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.3385 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.055000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.763 Min
   Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  611.6
      Log Koc:  2.786 

 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 = 2.234 (BCF = 171.4)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+004  hours   (729.4 days)
    Half-Life from Model Lake : 1.911E+005  hours   (7963 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0136          0.315        1000       
   Water     17.4            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.62            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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