ChemSpider 2D Image | spiromesifen | C23H30O4

spiromesifen

  • Molecular FormulaC23H30O4
  • Average mass370.482 Da
  • Monoisotopic mass370.214417 Da
  • ChemSpider ID8083064

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

283594-90-1 [RN]
2-Oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate
3,3-Diméthylbutanoate de 3-mésityl-2-oxo-1-oxaspiro[4.4]non-3-én-4-yle [French] [ACD/IUPAC Name]
3-Mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate [ACD/IUPAC Name]
3-Mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl) 3,3-dimethylbutyrate
3-Mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl-3,3-dimethylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 3,3-dimethyl-, 2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl ester [ACD/Index Name]
MFCD08458959
N726NTQ5ZC
spiromesifen [BSI] [ISO]
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  • Miscellaneous
    • Chemical Class:

      A butenolide that is but-2-en-4-olide bearing a 2,4,6-trimethylphenyl group at position 3, a 3,3-dimethylbutyryloxy group at position 4 and a <ital>spiro</ital>-fused cyclopentyl ring at position 5. ChEBI CHEBI:38640
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 266.7±28.5 °C
Index of Refraction: 1.549
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5760.87
ACD/KOC (pH 5.5): 17113.91
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5760.87
ACD/KOC (pH 7.4): 17113.91
Polar Surface Area: 53 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 328.9±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.03011
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.209E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -5.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7157
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0121  (months      )
   Biowin4 (Primary Survey Model) :   3.2587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7030
   Biowin6 (MITI Non-Linear Model):   0.5290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4876
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 11.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.712 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9986 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.689 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.612E+004
      Log Koc:  4.664 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.979 (BCF = 9517)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4839  hours   (201.6 days)
    Half-Life from Model Lake : 5.295E+004  hours   (2206 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.0282          2.68         1000       
   Water     2.72            1.44e+003    1000       
   Soil      37.5            2.88e+003    1000       
   Sediment  59.7            1.3e+004     0          
     Persistence Time: 4e+003 hr




                    

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