ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine | C22H23N3O3S

1-(1,3-Benzodioxol-5-ylmethyl)-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID1048160

More details:






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

1-(1,3-Benzodioxol-5-ylmethyl)-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-4-[4-(4-méthoxyphényl)-1,3-thiazol-2-yl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-methoxyphenyl)-2-thiazolyl]- [ACD/Index Name]
1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine
1-{2-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl](1,3-thiazol-4-yl) }-4-methoxybenzene
1-{2-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl](1,3-thiazol-4-yl)}-4-methoxybenzene
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole
MFCD03768385

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

A3133/0132472 [DBID]
MLS000051809 [DBID]
SMR000080863 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 571.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.4±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 68.90
ACD/KOC (pH 5.5): 493.46
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 253.57
ACD/KOC (pH 7.4): 1816.17
Polar Surface Area: 75 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 314.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-011  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  17.59
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  653.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.085E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -13.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4207
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7092  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7386  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2695
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0015
 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):  3.64E-007 Pa (2.73E-009 mm Hg)
  Log Koa (Koawin est  ): 17.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24 
       Octanol/air (Koa) model:  2.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 411.3745 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.720 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2690
      Log Koc:  3.430 

 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 = 2.176 (BCF = 150)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.792E+011  hours   (4.08E+010 days)
    Half-Life from Model Lake : 1.068E+013  hours   (4.451E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.04e-006       0.512        1000       
   Water     4.37            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.926           3.89e+004    0          
     Persistence Time: 7.87e+003 hr




                    

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