ChemSpider 2D Image | 4,4'-(6,6'-Diethyl-1,1',3,3'-tetrahydro-2,2'-spirobi[indene]-5,5'-diyl)bis(4-oxobutanoic acid) | C29H32O6

4,4'-(6,6'-Diethyl-1,1',3,3'-tetrahydro-2,2'-spirobi[indene]-5,5'-diyl)bis(4-oxobutanoic acid)

  • Molecular FormulaC29H32O6
  • Average mass476.561 Da
  • Monoisotopic mass476.219879 Da
  • ChemSpider ID339034

More details:

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

2,2'-Spirobi[2H-indene]-5,5'-dibutanoic acid, 6,6'-diethyl-1,1',3,3'-tetrahydro-γ,γ'-dioxo-
2,2'-Spirobi[2H-indene]-5,5'-dibutanoic acid, 6,6'-diethyl-1,1',3,3'-tetrahydro-γ,γ'-dioxo- [ACD/Index Name]
4,4'-(6,6'-Diethyl-1,1',3,3'-tetrahydro-2,2'-spirobi[indene]-5,5'-diyl)bis(4-oxobutanoic acid) [ACD/IUPAC Name]
4,4'-(6,6'-Diethyl-1,1',3,3'-tetrahydro-2,2'-spirobi[indene]-5,5'-diyl)bis(4-oxobutansäure) [German] [ACD/IUPAC Name]
Acide 4,4'-(6,6'-diéthyl-1,1',3,3'-tétrahydro-2,2'-spirobi[indene]-5,5'-diyl)bis(4-oxobutanoïque) [French] [ACD/IUPAC Name]

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

AIDS145477 [DBID]
AIDS-145477 [DBID]
NCI60_024702 [DBID]
NSC670290 [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: 770.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.6±3.0 kJ/mol
Flash Point: 433.5±29.4 °C
Index of Refraction: 1.620
Molar Refractivity: 129.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 44.99
ACD/KOC (pH 5.5): 148.83
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 368.8±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-015  (Modified Grain method)
    Subcooled liquid VP: 2.64E-012 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):  0.009834
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072432 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-019  atm-m3/mole
   Group Method:   1.25E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.213E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -17.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8238
   Biowin2 (Non-Linear Model)     :   0.1626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1690  (months      )
   Biowin4 (Primary Survey Model) :   3.3222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1431
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0760
 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):  3.52E-010 Pa (2.64E-012 mm Hg)
  Log Koa (Koawin est  ): 23.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+003 
       Octanol/air (Koa) model:  9.23E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1124 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.679E+005
      Log Koc:  5.225 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-022 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.023E+019  hours   (4.26E+017 days)
    Half-Life from Model Lake : 1.115E+020  hours   (4.648E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       2.09e-010       6.4          1000       
   Water     1.79            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  51.9            1.3e+004     0          
     Persistence Time: 5.68e+003 hr

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