ChemSpider 2D Image | 10,10-Dimethyl-4-thia-3-azatricyclo[5.2.1.0~2,6~]decane 4,4-dioxide | C10H17NO2S

10,10-Dimethyl-4-thia-3-azatricyclo[5.2.1.02,6]decane 4,4-dioxide

  • Molecular FormulaC10H17NO2S
  • Average mass215.313 Da
  • Monoisotopic mass215.097992 Da
  • ChemSpider ID128156

More details:






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

10,10-Dimethyl-4-thia-3-azatricyclo[5.2.1.02,6]decan-4,4-dioxid [German] [ACD/IUPAC Name]
10,10-Dimethyl-4-thia-3-azatricyclo[5.2.1.02,6]decane 4,4-dioxide [ACD/IUPAC Name]
10,10-dimethyl-4λ6-thia-3-azatricyclo[5.2.1.02,6]decane-4,4-dione
4,4-Dioxyde de 10,10-diméthyl-4-thia-3-azatricyclo[5.2.1.02,6]décane [French] [ACD/IUPAC Name]
4,7-Methano-2,1-benzisothiazole, octahydro-8,8-dimethyl-, 2,2-dioxide [ACD/Index Name]
(-)-10,2-Camphorsultam
(1S)-(-)-2,10-Camphorsultam
(2R)-(-)-Bornane-10,2-sultam
(2R)-Bornane-10,2-sultam
10,10-DIMETHYL-4??-THIA-3-AZATRICYCLO[5.2.1.0ì,?]DECANE-4,4-DIONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 318.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 146.1±23.2 °C
Index of Refraction: 1.517
Molar Refractivity: 54.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.89
ACD/KOC (pH 5.5): 138.61
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.89
ACD/KOC (pH 7.4): 138.58
Polar Surface Area: 55 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 180.5±3.0 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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000588 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):  1721
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2695.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -3.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4611
   Biowin2 (Non-Linear Model)     :   0.1453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2490
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1405
 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):  0.0784 Pa (0.000588 mm Hg)
  Log Koa (Koawin est  ): 5.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-005 
       Octanol/air (Koa) model:  5.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00138 
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  4.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4946 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1027
      Log Koc:  3.012 

 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 = 0.495 (BCF = 3.129)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      225.2  hours   (9.384 days)
    Half-Life from Model Lake :       2580  hours   (107.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.774           10.9         1000       
   Water     40.6            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 661 hr




                    

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