ChemSpider 2D Image | 1-[2,2-Bis(ethoxycarbonyl)-6-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,2,3,4,5-cyclopentanepentayl | C21H23O5

1-[2,2-Bis(ethoxycarbonyl)-6-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC21H23O5
  • Average mass355.404 Da
  • Monoisotopic mass355.154541 Da
  • ChemSpider ID9169602

More details:

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

1,2,3,4,5-Cyclopentanepentayl, 1-[2,2-bis(ethoxycarbonyl)-2,3-dihydro-6-(hydroxymethyl)-1H-inden-5-yl]- [ACD/Index Name]
1-[2,2-Bis(ethoxycarbonyl)-6-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-[2,2-Bis(éthoxycarbonyl)-6-(hydroxyméthyl)-2,3-dihydro-1H-indén-5-yl]-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]
1-[2,2-Bis(ethoxycarbonyl)-6-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,2,3,4,5-cyclopentanpentayl [German] [ACD/IUPAC Name]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  1.308
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -10.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0631
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5742
   Biowin6 (MITI Non-Linear Model):   0.5958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1320
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3493 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1445
      Log Koc:  3.160 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.367 (BCF = 232.7)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.75E+008  hours   (1.979E+007 days)
    Half-Life from Model Lake : 5.182E+009  hours   (2.159E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0012          8.19         1000       
   Water     8.92            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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