ChemSpider 2D Image | 2-Methyl-2-propanyl (3S)-3-benzyl-4-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.0~1,5~]dec-4-yl]-4-oxobutanoate | C25H35NO5S

2-Methyl-2-propanyl (3S)-3-benzyl-4-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-4-oxobutanoate

  • Molecular FormulaC25H35NO5S
  • Average mass461.614 Da
  • Monoisotopic mass461.223602 Da
  • ChemSpider ID9583479

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S)-3-Benzyl-4-[(1S,5R,7R)-10,10-diméthyl-3,3-dioxydo-3-thia-4-azatricyclo[5.2.1.01,5]déc-4-yl]-4-oxobutanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3S)-3-benzyl-4-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-4-oxobutanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S)-3-benzyl-4-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-4-oxobutanoat [German] [ACD/IUPAC Name]
3H-3a,6-Methano-2,1-benzisothiazole-1(4H)-butanoic acid, tetrahydro-8,8-dimethyl-γ-oxo-β-(phenylmethyl)-, 1,1-dimethylethyl ester, 2,2-dioxide, (βS,3aS,6R,7aR)- [ACD/Index Name]
787635-22-7 [RN]
tert-butyl (3S)-3-benzyl-4-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3??-thia-4-azatricyclo[5.2.1.01,?]decan-4-yl]-4-oxobutanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 576.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.7±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 294.42
ACD/KOC (pH 5.5): 2036.53
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 294.42
ACD/KOC (pH 7.4): 2036.53
Polar Surface Area: 89 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 372.2±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.38E-009 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):  0.101
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.419E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -9.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3329
   Biowin2 (Non-Linear Model)     :   0.0945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6301  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8867  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0246
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3144
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (Koawin est  ): 14.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  38.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5102 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.144E+005
      Log Koc:  5.331 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.428E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.417  years  
  Kb Half-Life at pH 7:      34.166  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.992 (BCF = 982.6)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+008  hours   (5.321E+006 days)
    Half-Life from Model Lake : 1.393E+009  hours   (5.805E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.00693         6.04         1000       
   Water     3.46            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

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