ChemSpider 2D Image | N-Acetyl-(2R)-bornane-10,2-sultam | C12H19NO3S

N-Acetyl-(2R)-bornane-10,2-sultam

  • Molecular FormulaC12H19NO3S
  • Average mass257.349 Da
  • Monoisotopic mass257.108551 Da
  • ChemSpider ID9497804

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(1S,5R,7R)-10,10-Dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]ethanon [German] [ACD/IUPAC Name]
1-[(1S,5R,7R)-10,10-Dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]ethanone [ACD/IUPAC Name]
1-[(1S,5R,7R)-10,10-Diméthyl-3,3-dioxydo-3-thia-4-azatricyclo[5.2.1.01,5]déc-4-yl]éthanone [French] [ACD/IUPAC Name]
141993-16-0 [RN]
Ethanone, 1-[(3aS,6R,7aR)-tetrahydro-8,8-dimethyl-2,2-dioxido-3H-3a,6-methano-2,1-benzisothiazol-1(4H)-yl]- [ACD/Index Name]
N-Acetyl-(2R)-bornane-10,2-sultam
(3aS,6R,7aR)-1-acetylhexahydro-8,8-dimethyl-3H-3a,6-methano-2,1-benzisothiazole 2,2-dioxide
(N-ACETYL)-(2R)-BORNANE-10,2-SULTAM
1-((3aS,6R,7aR)-8,8-dimethyl-2,2-dioxidohexahydro-1H-3a,6-methanobenzo[c]isothiazol-1-yl)ethanone
MFCD00269649
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 371.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.4±23.2 °C
    Index of Refraction: 1.570
    Molar Refractivity: 64.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 2.63
    ACD/KOC (pH 5.5): 69.58
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.63
    ACD/KOC (pH 7.4): 69.58
    Polar Surface Area: 63 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 50.4±5.0 dyne/cm
    Molar Volume: 195.9±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-006  (Modified Grain method)
    Subcooled liquid VP: 4.71E-005 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):  1751
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  834.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.570E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -6.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2572
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2062  (months      )
   Biowin4 (Primary Survey Model) :   3.1696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1868
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4722
 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):  0.00628 Pa (4.71E-005 mm Hg)
  Log Koa (Koawin est  ): 7.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000478 
       Octanol/air (Koa) model:  9.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.0368 
       Octanol/air (Koa) model:  0.000738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2922 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  784.2
      Log Koc:  2.894 

 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 = 0.283 (BCF = 1.917)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.575E+004  hours   (3156 days)
    Half-Life from Model Lake : 8.265E+005  hours   (3.444E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.101           8.47         1000       
   Water     40.7            1.44e+003    1000       
   Soil      59.1            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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