Piperazine, 1-(benzo[1,3]dioxol-5-ylmethyl)-4-(4-phenylthiazol-2-yl)-

Molecular FormulaC₂₁H₂₁N₃O₂S
Average mass379.475 Da
Monoisotopic mass379.135437 Da
ChemSpider ID1061384

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Names and Synonyms
Database ID(s)

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

1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazin [German] [ACD/IUPAC Name]

1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine [ACD/IUPAC Name]

1-(1,3-Benzodioxol-5-ylméthyl)-4-(4-phényl-1,3-thiazol-2-yl)pipérazine [French] [ACD/IUPAC Name]

Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenyl-2-thiazolyl)- [ACD/Index Name]

Piperazine, 1-(benzo[1,3]dioxol-5-ylmethyl)-4-(4-phenylthiazol-2-yl)-

1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperazine

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1,3-thiazole

2-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]-4-phenyl-1,3-thiazol e

2-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]-4-phenyl-1,3-thiazole

MFCD03768384

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

A3133/0132471 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Gas Chromatography
- Retention Index (Kovats):
  
  3238 (estimated with error: 89) NIST Spectra mainlib_302594

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

Density:	1.3±0.1 g/cm³
Boiling Point:	544.7±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	82.3±3.0 kJ/mol
Flash Point:	283.2±32.9 °C
Index of Refraction:	1.654
Molar Refractivity:	106.4±0.3 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.35
ACD/LogD (pH 5.5):	2.96
ACD/BCF (pH 5.5):	81.14
ACD/KOC (pH 5.5):	600.32
ACD/LogD (pH 7.4):	3.41
ACD/BCF (pH 7.4):	228.03
ACD/KOC (pH 7.4):	1687.19
Polar Surface Area:	66 Å²
Polarizability:	42.2±0.5 10^-24cm³
Surface Tension:	58.1±3.0 dyne/cm
Molar Volume:	290.2±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  31.61
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1287 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 :   2.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -12.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4103
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8556  (months      )
   Biowin4 (Primary Survey Model) :   2.7097  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3676
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9772
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 15.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  1.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.5699 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.322 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3778
      Log Koc:  3.577 

 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 = 2.114 (BCF = 129.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.591E+010  hours   (2.33E+009 days)
    Half-Life from Model Lake : 6.099E+011  hours   (2.541E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.15e-005       0.526        1000       
   Water     8.96            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

Click to predict properties on the Chemicalize site

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Piperazine, 1-(benzo[1,3]dioxol-5-ylmethyl)-4-(4-phenylthiazol-2-yl)-

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