Found 1 result

Search term: UIWISFUVNHCOBJ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Ethyl 1,4-dioxaspiro[4.5]dec-8-ylideneacetate | C12H18O4

Ethyl 1,4-dioxaspiro[4.5]dec-8-ylideneacetate

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID331215

More details:






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

1,4-Dioxaspiro[4.5]déc-8-ylidèneacétate d'éthyle [French] [ACD/IUPAC Name]
51656-91-8 [RN]
Acetic acid, 2-(1,4-dioxaspiro[4.5]dec-8-ylidene)-, ethyl ester [ACD/Index Name]
Ethyl 1,4-dioxaspiro[4.5]dec-8-ylideneacetate [ACD/IUPAC Name]
Ethyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetate
Ethyl-1,4-dioxaspiro[4.5]dec-8-ylidenacetat [German] [ACD/IUPAC Name]
(1,4-DIOXA-SPIRO[4.5]DEC-8-YLIDENE)-ACETIC ACID ETHYL ESTER
(1,4-dioxa-spiro4.5dec-8-ylidene)-acetic acid ethyl ester
[51656-91-8] [RN]
4-Phenyl-1-Butene
More...

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

AIDS139687 [DBID]
AIDS-139687 [DBID]
NCI60_017263 [DBID]
NSC649463 [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: 327.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 143.1±27.9 °C
    Index of Refraction: 1.501
    Molar Refractivity: 58.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.47
    ACD/KOC (pH 5.5): 258.48
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.47
    ACD/KOC (pH 7.4): 258.48
    Polar Surface Area: 45 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 39.4±5.0 dyne/cm
    Molar Volume: 198.8±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) =  2.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  298.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  76.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000684  (Modified Grain method)
        Subcooled liquid VP: 0.0021 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):  88.51
           log Kow used: 2.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2286 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.42E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.301E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.99  (KowWin est)
      Log Kaw used:  -5.414  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.404
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0646
       Biowin2 (Non-Linear Model)     :   0.0090
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6099  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5773  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6276
       Biowin6 (MITI Non-Linear Model):   0.6273
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6880
     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):  0.28 Pa (0.0021 mm Hg)
      Log Koa (Koawin est  ): 8.404
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.07E-005 
           Octanol/air (Koa) model:  6.22E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000387 
           Mackay model           :  0.000856 
           Octanol/air (Koa) model:  0.00495 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  51.3860 E-12 cm3/molecule-sec
          Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.498 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
      Kb Half-Life at pH 8:       3.521  years  
      Kb Half-Life at pH 7:      35.212  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.605 (BCF = 40.26)
           log Kow used: 2.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       9351  hours   (389.6 days)
        Half-Life from Model Lake : 1.021E+005  hours   (4256 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.61  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.48  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0867          2.13         1000       
       Water     18.9            900          1000       
       Soil      80.6            1.8e+003     1000       
       Sediment  0.421           8.1e+003     0          
         Persistence Time: 1.07e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement