ChemSpider 2D Image | Ethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate | C21H26N4O5S

Ethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC21H26N4O5S
  • Average mass446.520 Da
  • Monoisotopic mass446.162384 Da
  • ChemSpider ID12792821

More details:

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

2-({2-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]acétyl}amino)-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]acetyl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]acetyl}amino)-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
2-[2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid ethyl ester
ethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
MFCD05147834

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 117.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 4.21
ACD/KOC (pH 5.5): 52.62
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 29.81
ACD/KOC (pH 7.4): 372.34
Polar Surface Area: 121 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 330.0±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-014  (Modified Grain method)
    Subcooled liquid VP: 3.19E-011 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):  8
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2032.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.354E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -21.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8273
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5977  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1476  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6467
 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):  4.25E-009 Pa (3.19E-011 mm Hg)
  Log Koa (Koawin est  ): 24.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  705 
       Octanol/air (Koa) model:  2.56E+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 = 241.5435 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 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    :  4755
      Log Koc:  3.677 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.367 (BCF = 23.26)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+020  hours   (4.603E+018 days)
    Half-Life from Model Lake : 1.205E+021  hours   (5.021E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       1.45e-012       1.06         1000       
   Water     9.73            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.128           3.89e+004    0          
     Persistence Time: 5.4e+003 hr

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