ChemSpider 2D Image | spirodiclofen | C21H24Cl2O4

spirodiclofen

  • Molecular FormulaC21H24Cl2O4
  • Average mass411.319 Da
  • Monoisotopic mass410.105164 Da
  • ChemSpider ID154839

More details:

Featured data source
The Merck Index Online

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

2,2-Diméthylbutanoate de 3-(2,4-dichlorophényl)-2-oxo-1-oxaspiro[4.5]déc-3-én-4-yle [French] [ACD/IUPAC Name]
3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate [ACD/IUPAC Name]
3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl) 2,2-dimethylbutyrate [ACD/IUPAC Name]
3-(2,4-Dichlorphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl-2,2-dimethylbutanoat [German] [ACD/IUPAC Name]
3-(2,4-Dichlorphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl-2,2-dimethylbutanoate
9660994 [Beilstein]
Butanoic acid, 2,2-dimethyl-, 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl ester [ACD/Index Name]
spirodiclofen [BSI] [ISO]
T5VOXJ DOVX2&1&1 ER BG DG C-& AL6XTJ [WLN]
[2-(2,4-dichlorophenyl)-3-oxo-4-oxaspiro[4.5]dec-1-en-1-yl] 2,2-dimethylbutanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33654_RIEDEL [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 550.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 194.6±29.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 105.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.36
    ACD/LogD (pH 5.5): 5.83
    ACD/BCF (pH 5.5): 15840.80
    ACD/KOC (pH 5.5): 35301.05
    ACD/LogD (pH 7.4): 5.83
    ACD/BCF (pH 7.4): 15840.80
    ACD/KOC (pH 7.4): 35301.05
    Polar Surface Area: 53 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 48.6±5.0 dyne/cm
    Molar Volume: 319.6±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-010  (Modified Grain method)
    Subcooled liquid VP: 6.05E-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):  0.01285
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.332E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -5.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1674
   Biowin2 (Non-Linear Model)     :   0.1043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7332  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4974
   Biowin6 (MITI Non-Linear Model):   0.1124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3923
 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):  8.07E-006 Pa (6.05E-008 mm Hg)
  Log Koa (Koawin est  ): 11.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.372 
       Octanol/air (Koa) model:  0.0773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1231 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.667 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): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.727E+004
      Log Koc:  4.758 

 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 = 4.085 (BCF = 1.216e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9426  hours   (392.8 days)
    Half-Life from Model Lake :  1.03E+005  hours   (4292 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.0151          3.79         1000       
   Water     1.25            4.32e+003    1000       
   Soil      46.9            8.64e+003    1000       
   Sediment  51.8            3.89e+004    0          
     Persistence Time: 9.91e+003 hr

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