ChemSpider 2D Image | [8-Amino-1,2-bis(propylsulfonyl)-3-indolizinyl](2,4-dimethylphenyl)methanone | C23H28N2O5S2

[8-Amino-1,2-bis(propylsulfonyl)-3-indolizinyl](2,4-dimethylphenyl)methanone

  • Molecular FormulaC23H28N2O5S2
  • Average mass476.609 Da
  • Monoisotopic mass476.143951 Da
  • ChemSpider ID916756

More details:

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

[8-Amino-1,2-bis(propylsulfonyl)-3-indolizinyl](2,4-dimethylphenyl)methanon [German] [ACD/IUPAC Name]
[8-Amino-1,2-bis(propylsulfonyl)-3-indolizinyl](2,4-dimethylphenyl)methanone [ACD/IUPAC Name]
[8-Amino-1,2-bis(propylsulfonyl)-3-indolizinyl](2,4-diméthylphényl)méthanone [French] [ACD/IUPAC Name]
[8-amino-1,2-bis(propylsulfonyl)indolizin-3-yl](2,4-dimethylphenyl)methanone
Methanone, [8-amino-1,2-bis(propylsulfonyl)-3-indolizinyl](2,4-dimethylphenyl)- [ACD/Index Name]
[8-Amino-1,2-bis-(propane-1-sulfonyl)-indolizin-3-yl]-(2,4-dimethyl-phenyl)-methanone
[8-amino-1,2-bis(propylsulfonyl)indolizin-3-yl]-(2,4-dimethylphenyl)methanone
3-[(2,4-dimethylphenyl)carbonyl]-1,2-bis(propane-1-sulfonyl)indolizin-8-amine
331956-73-1 [RN]
8-amino-1,2-bis(propylsulfonyl)indolizin-3-yl 2,4-dimethylphenyl ketone

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

A2142/0089919 [DBID]
BAS 00672121 [DBID]
ChemDiv1_020287 [DBID]
EU-0069245 [DBID]
ZINC00783593 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.622
    Molar Refractivity: 126.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.14
    ACD/KOC (pH 5.5): 744.25
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.14
    ACD/KOC (pH 7.4): 744.25
    Polar Surface Area: 133 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 359.0±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-015  (Modified Grain method)
    Subcooled liquid VP: 2.03E-012 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):  0.1045
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.954 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -19.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4031
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8388  (months      )
   Biowin4 (Primary Survey Model) :   2.8924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4150
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2049
 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):  2.71E-010 Pa (2.03E-012 mm Hg)
  Log Koa (Koawin est  ): 23.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+004 
       Octanol/air (Koa) model:  1.99E+011 
   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 =  74.4370 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.724 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    :  2.187E+005
      Log Koc:  5.340 

 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 = 2.053 (BCF = 113.1)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.065E+017  hours   (3.777E+016 days)
    Half-Life from Model Lake : 9.889E+018  hours   (4.121E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       5.49e-009       3.45         1000       
   Water     7.26            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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