ChemSpider 2D Image | {2-Amino-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-indolizinyl}(phenyl)methanone | C25H19N3O2S

{2-Amino-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-indolizinyl}(phenyl)methanone

  • Molecular FormulaC25H19N3O2S
  • Average mass425.502 Da
  • Monoisotopic mass425.119812 Da
  • ChemSpider ID1754114

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

{2-Amino-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-indolizinyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{2-Amino-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-indolizinyl}(phenyl)methanone [ACD/IUPAC Name]
{2-Amino-1-[4-(4-méthoxyphényl)-1,3-thiazol-2-yl]-3-indolizinyl}(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-amino-1-[4-(4-methoxyphenyl)-2-thiazolyl]-3-indolizinyl]phenyl- [ACD/Index Name]
(2-amino-1-(4-(4-methoxyphenyl)thiazol-2-yl)indolizin-3-yl)(phenyl)methanone
[2-amino-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-phenylmethanone
{2-amino-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl}(phenyl)methanone
{2-Amino-1-[4-(4-methoxy-phenyl)-thiazol-2-yl]-indolizin-3-yl}-phenyl-methanone
2-amino-1-[4-(4-methoxyphenyl)(1,3-thiazol-2-yl)]indolizin-3-yl phenyl ketone
380452-88-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00114892-01 [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: 1.696
Molar Refractivity: 123.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5981.90
ACD/KOC (pH 5.5): 17580.25
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5983.25
ACD/KOC (pH 7.4): 17584.19
Polar Surface Area: 98 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 321.9±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-014  (Modified Grain method)
    Subcooled liquid VP: 9.86E-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):  0.04928
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.977E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -19.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5781
   Biowin2 (Non-Linear Model)     :   0.2065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0653  (months      )
   Biowin4 (Primary Survey Model) :   3.1852  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2830
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8530
 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):  1.31E-009 Pa (9.86E-012 mm Hg)
  Log Koa (Koawin est  ): 24.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+003 
       Octanol/air (Koa) model:  9.33E+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 = 219.7070 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 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    :  6.283E+006
      Log Koc:  6.798 

 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 = 2.639 (BCF = 435.2)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.981E+017  hours   (2.909E+016 days)
    Half-Life from Model Lake : 7.616E+018  hours   (3.173E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       9.91e-010       1.17         1000       
   Water     4.34            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

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