ChemSpider 2D Image | (7R)-(+)-10,10-Dimethyl-5-thia-4-azatricyclo[5.2.1.03,7]dec-3-ene-5,5-dioxide | C10H15NO2S

(7R)-(+)-10,10-Dimethyl-5-thia-4-azatricyclo[5.2.1.03,7]dec-3-ene-5,5-dioxide

  • Molecular FormulaC10H15NO2S
  • Average mass213.297 Da
  • Monoisotopic mass213.082352 Da
  • ChemSpider ID628269

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,7S)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-en-3,3-dioxid [German] [ACD/IUPAC Name]
(1R,7S)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-ene 3,3-dioxide [ACD/IUPAC Name]
(3aR,6S)-8,8-Dimethyl-4,5,6,7-tetrahydro-3a,6-methano-2,1-benzisothiazole 2,2-dioxide
(3aR,6S)-8,8-Dimethyl-4,5,6,7-tetrahydro-3H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide
(7R)-(+)-10,10-Dimethyl-5-thia-4-azatricyclo[5.2.1.03,7]dec-3-ene-5,5-dioxide
107869-45-4 [RN]
3,3-Dioxyde de (1R,7S)-10,10-diméthyl-3-thia-4-azatricyclo[5.2.1.01,5]déc-4-ène [French] [ACD/IUPAC Name]
3H-3a,6-Methano-2,1-benzisothiazole, 4,5,6,7-tetrahydro-8,8-dimethyl-, 2,2-dioxide, (3aR,6S)- [ACD/Index Name]
(+)-10-Camphorsulfonimine
(1S)-(-)-Camphorsulfonylimine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00120563 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 337.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 157.8±23.2 °C
Index of Refraction: 1.693
Molar Refractivity: 54.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.10
ACD/KOC (pH 5.5): 59.11
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 59.11
Polar Surface Area: 55 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 142.0±7.0 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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000174  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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):  26.13
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -1.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2781
   Biowin2 (Non-Linear Model)     :   0.0303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3050
   Biowin6 (MITI Non-Linear Model):   0.1215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4321
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 5.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  2.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  2.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2612 E-12 cm3/molecule-sec
      Half-Life =     1.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1297
      Log Koc:  3.113 

 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 = 2.145 (BCF = 139.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.00112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.254  hours
    Half-Life from Model Lake :        147  hours   (6.127 days)

 Removal In Wastewater Treatment:
    Total removal:              42.21  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    15.50  percent
    Total to Air:               26.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.91            25           1000       
   Water     11              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  1.25            8.1e+003     0          
     Persistence Time: 802 hr

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