ChemSpider 2D Image | Tetramethyl 3H-spiro[thiophene-2,2'-tricyclo[3.3.1.1~3,7~]decane]-3,3,4,4(5H)-tetracarboxylate | C21H28O8S

Tetramethyl 3H-spiro[thiophene-2,2'-tricyclo[3.3.1.13,7]decane]-3,3,4,4(5H)-tetracarboxylate

  • Molecular FormulaC21H28O8S
  • Average mass440.507 Da
  • Monoisotopic mass440.150482 Da
  • ChemSpider ID8869742

More details:






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

Spiro[thiophene-2(3H),2'-tricyclo[3.3.1.13,7]decane]-3,3,4,4(5H)-tetracarboxylic acid, tetramethyl ester [ACD/Index Name]
Tetramethyl 3H-spiro[thiophene-2,2'-tricyclo[3.3.1.13,7]decane]-3,3,4,4(5H)-tetracarboxylate [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.5±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: 259.3±18.1 °C
Index of Refraction: 1.563
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4760.76
ACD/KOC (pH 5.5): 14930.48
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4760.76
ACD/KOC (pH 7.4): 14930.48
Polar Surface Area: 131 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 327.9±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  8.091
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -12.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6828
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1502  (months      )
   Biowin4 (Primary Survey Model) :   3.6677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1492
   Biowin6 (MITI Non-Linear Model):   0.8544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3598
 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):  7.56E-005 Pa (5.67E-007 mm Hg)
  Log Koa (Koawin est  ): 14.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8109 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.028E+005
      Log Koc:  5.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.796E-006  L/mol-sec
  Kb Half-Life at pH 8:    7855.280  years  
  Kb Half-Life at pH 7: 7.855E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.396 (BCF = 24.91)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.715E+010  hours   (2.381E+009 days)
    Half-Life from Model Lake : 6.235E+011  hours   (2.598E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       3.35e-007       8.61         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

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