ChemSpider 2D Image | N-{3-[(12bS)-7-Oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}-2-propanesulfonamide | C21H29N3O3S

N-{3-[(12bS)-7-Oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}-2-propanesulfonamide

  • Molecular FormulaC21H29N3O3S
  • Average mass403.538 Da
  • Monoisotopic mass403.192963 Da
  • ChemSpider ID10160257

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Propanesulfonamide, N-[3-[(12bS)-1,3,4,6,7,12b-hexahydro-7-oxoindolo[2,3-a]quinolizin-12(2H)-yl]propyl]- [ACD/Index Name]
N-{3-[(12bS)-7-Oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]chinolizin-12(2H)-yl]propyl}-2-propansulfonamid [German] [ACD/IUPAC Name]
N-{3-[(12bS)-7-Oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}-2-propanesulfonamide [ACD/IUPAC Name]
N-{3-[(12bS)-7-Oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}-2-propanesulfonamide [French] [ACD/IUPAC Name]
N-{3-[(7AR,12AS,12BS)-7-OXO-1,3,4,6,7,7A,12A,12B-OCTAHYDROINDOLO[2,3-A]QUINOLIZIN-12(2H)-YL]PROPYL}PROPANE-2-SULFONAMIDE
N-{3-[(12bs)-7-Oxo-1,3,4,6,7,12b-Hexahydroindolo[2,3-A]quinolizin-12(2h)-Yl]propyl}propane-2-Sulfonamide
N-{3-[(12bS)-7-oxo-1H,2H,3H,4H,6H,12bH-indolo[2,3-a]quinolizin-12-yl]propyl}propane-2-sulfonamide
N-{3-[(12bS)-7-oxo-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-12-yl]propyl}propane-2-sulfonamide
N-{3-[(2S)-9-oxo-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl]propyl}propane-2-sulfonamide
WAC

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

Density: 1.4±0.1 g/cm3
Boiling Point: 591.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.2±32.9 °C
Index of Refraction: 1.661
Molar Refractivity: 110.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 4.17
ACD/KOC (pH 5.5): 37.00
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 89.61
ACD/KOC (pH 7.4): 795.58
Polar Surface Area: 80 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 298.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-011  (Modified Grain method)
    Subcooled liquid VP: 4.31E-009 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):  21.36
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1828.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.209E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1517
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7753  (months      )
   Biowin4 (Primary Survey Model) :   2.6673  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2980
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8949
 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):  5.75E-007 Pa (4.31E-009 mm Hg)
  Log Koa (Koawin est  ): 15.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22 
       Octanol/air (Koa) model:  2.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9506 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7953
      Log Koc:  3.901 

 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 = 2.133 (BCF = 135.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.777E+010  hours   (3.657E+009 days)
    Half-Life from Model Lake : 9.575E+011  hours   (3.99E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       1.98e-005       0.896        1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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