ChemSpider 2D Image | (5R)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.0~1,5~]decane 3,3-dioxide | C10H17NO2S

(5R)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide

  • Molecular FormulaC10H17NO2S
  • Average mass215.313 Da
  • Monoisotopic mass215.097992 Da
  • ChemSpider ID572414

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(5R)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decan-3,3-dioxid [German] [ACD/IUPAC Name]
(5R)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide [ACD/IUPAC Name]
3,3-Dioxyde de (5R)-10,10-diméthyl-3-thia-4-azatricyclo[5.2.1.01,5]décane [French] [ACD/IUPAC Name]
3H-3a,6-Methano-2,1-benzisothiazole, hexahydro-8,8-dimethyl-, 2,2-dioxide, (7aR)- [ACD/Index Name]
(-)-10,2-Camphorsultam
(1s,2r)-(-)-10,2-camphorsultam
(1s,5r)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.0(1,5)]decane 3,3-dioxide
(2R)-Bornane-10,2-sultam
(5R)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-3,3-dione
(7aR)-8,8-dimethylhexahydro-3H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000039795 [DBID]
SMR000039252 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 324.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.3±23.2 °C
Index of Refraction: 1.567
Molar Refractivity: 54.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.77
ACD/KOC (pH 5.5): 106.42
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.76
ACD/KOC (pH 7.4): 106.40
Polar Surface Area: 55 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 167.3±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000697 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):  1604
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3797 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]:  1.609E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -3.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2772
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3114
   Biowin6 (MITI Non-Linear Model):   0.1028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3927
 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):  0.0929 Pa (0.000697 mm Hg)
  Log Koa (Koawin est  ): 5.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E-005 
       Octanol/air (Koa) model:  6.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00116 
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  4.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4415 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  974.4
      Log Koc:  2.989 

 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 = 0.523 (BCF = 3.335)
       log Kow used: 1.59 (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:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.822           12           1000       
   Water     39.7            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 671 hr

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