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Search term: YXICNKHLKMMDHM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-[(5-Acetyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium | C18H24N3O2S

1-[(5-Acetyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium

  • Molecular FormulaC18H24N3O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5300959

  • Charge - Charge

More details:

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

1-[(5-Acetyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium [ACD/IUPAC Name]
1-[(5-Acetyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium [German] [ACD/IUPAC Name]
1-[(5-Acétyl-4-méthyl-1,3-thiazol-2-yl)méthyl]-4-(2-méthoxyphényl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-[(5-acetyl-4-methyl-2-thiazolyl)methyl]-4-(2-methoxyphenyl)- [ACD/Index Name]

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

ZINC00114654 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-009  (Modified Grain method)
    Subcooled liquid VP: 3.37E-007 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):  581.1
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4073.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.623E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -14.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3660
   Biowin2 (Non-Linear Model)     :   0.0185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7707  (months      )
   Biowin4 (Primary Survey Model) :   2.7597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0739
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9275
 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):  4.49E-005 Pa (3.37E-007 mm Hg)
  Log Koa (Koawin est  ): 16.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0668 
       Octanol/air (Koa) model:  9.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.6609 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3103
      Log Koc:  3.492 

 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 = 0.320 (BCF = 2.09)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.401E+012  hours   (2.667E+011 days)
    Half-Life from Model Lake : 6.983E+013  hours   (2.91E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       4.41e-009       1.04         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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