ChemSpider 2D Image | 2-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-2-oxoethyl 3-(3,4-dimethylphenyl)-1-adamantanecarboxylate | C26H35NO5S

2-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-2-oxoethyl 3-(3,4-dimethylphenyl)-1-adamantanecarboxylate

  • Molecular FormulaC26H35NO5S
  • Average mass473.625 Da
  • Monoisotopic mass473.223602 Da
  • ChemSpider ID3740321

More details:

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

2-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-2-oxoethyl 3-(3,4-dimethylphenyl)-1-adamantanecarboxylate [ACD/IUPAC Name]
2-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-2-oxoethyl-3-(3,4-dimethylphenyl)-1-adamantancarboxylat [German] [ACD/IUPAC Name]
3-(3,4-Diméthylphényl)-1-adamantanecarboxylate de 2-[(1,1-dioxydotétrahydro-3-thiophényl)(méthyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(3,4-dimethylphenyl)-, 2-[methyl(tetrahydro-1,1-dioxido-3-thienyl)amino]-2-oxoethyl ester [ACD/Index 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: 665.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 356.0±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 125.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 352.20
ACD/KOC (pH 5.5): 2315.25
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 352.20
ACD/KOC (pH 7.4): 2315.25
Polar Surface Area: 89 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 368.2±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-012  (Modified Grain method)
    Subcooled liquid VP: 2.91E-010 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):  0.2499
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.693E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -12.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6479
   Biowin2 (Non-Linear Model)     :   0.6817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6646  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1549  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2810
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2736
 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):  3.88E-008 Pa (2.91E-010 mm Hg)
  Log Koa (Koawin est  ): 16.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.3 
       Octanol/air (Koa) model:  1.65E+004 
   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 =  66.4719 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.931 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    :  3.208E+005
      Log Koc:  5.506 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.813E-002  L/mol-sec
  Kb Half-Life at pH 8:     285.156  days   
  Kb Half-Life at pH 7:       7.807  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.569 (BCF = 370.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.972E+011  hours   (8.218E+009 days)
    Half-Life from Model Lake : 2.152E+012  hours   (8.966E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       5.41e-005       3.86         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.13            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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