ChemSpider 2D Image | 1-Methyl-3,7-bis(phenylsulfonyl)-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one | C23H28N2O5S2

1-Methyl-3,7-bis(phenylsulfonyl)-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one

  • Molecular FormulaC23H28N2O5S2
  • Average mass476.609 Da
  • Monoisotopic mass476.143951 Da
  • ChemSpider ID1022474

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

1-Methyl-3,7-bis(phenylsulfonyl)-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-on [German] [ACD/IUPAC Name]
1-Methyl-3,7-bis(phenylsulfonyl)-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one [ACD/IUPAC Name]
1-Méthyl-3,7-bis(phénylsulfonyl)-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one [French] [ACD/IUPAC Name]
3,7-Diazabicyclo[3.3.1]nonan-9-one, 1-methyl-3,7-bis(phenylsulfonyl)-5-propyl- [ACD/Index Name]
3,7-bis(benzenesulfonyl)-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
3,7-bis(phenylsulfonyl)-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
3,7-Bis-benzenesulfonyl-1-methyl-5-propyl-3,7-diaza-bicyclo[3.3.1]nonan-9-one
664971-65-7 [RN]
AC1LO40D
AGN-PC-0K23MV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3403/0144291 [DBID]
AJ-292/41839029 [DBID]
EU-0083090 [DBID]
ZINC00987116 [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: 632.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.4±34.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 123.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 438.43
    ACD/KOC (pH 5.5): 2708.15
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 438.43
    ACD/KOC (pH 7.4): 2708.15
    Polar Surface Area: 109 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 357.4±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-014  (Modified Grain method)
    Subcooled liquid VP: 2.58E-011 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):  1.264
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.788E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -11.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4158
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7432  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1921
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3294
 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):  3.44E-009 Pa (2.58E-011 mm Hg)
  Log Koa (Koawin est  ): 15.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  872 
       Octanol/air (Koa) model:  374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6654 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.206E+005
      Log Koc:  5.081 

 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 = 1.917 (BCF = 82.62)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.172E+010  hours   (1.322E+009 days)
    Half-Life from Model Lake :  3.46E+011  hours   (1.442E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.00377         1.8          1000       
   Water     5.58            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.459           3.89e+004    0          
     Persistence Time: 6.45e+003 hr

    Click to predict properties on the Chemicalize site


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