{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}[2-(1H-tetrazol-1-yl)phenyl]methanone

Molecular FormulaC₂₁H₂₂N₆O
Average mass374.439 Da
Monoisotopic mass374.185516 Da
ChemSpider ID21362067

- Double-bond stereo

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Names and Synonyms

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

{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}[2-(1H-tetrazol-1-yl)phenyl]methanon [German] [ACD/IUPAC Name]

{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}[2-(1H-tetrazol-1-yl)phenyl]methanone [ACD/IUPAC Name]

{4-[(2E)-3-Phényl-2-propén-1-yl]-1-pipérazinyl}[2-(1H-tétrazol-1-yl)phényl]méthanone [French] [ACD/IUPAC Name]

Methanone, [4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl][2-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]

[4-(3-Phenyl-allyl)-piperazin-1-yl]-(2-tetrazol-1-yl-phenyl)-methanone

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(tetrazol-1-yl)phenyl]methanone

{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}[2-(1H-tetrazol-1-yl)phenyl]methanone

1-(3-phenyl-2-propen-1-yl)-4-[2-(1H-tetrazol-1-yl)benzoyl]piperazine

1018051-31-4 [RN]

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

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

Density:	1.2±0.1 g/cm³
Boiling Point:	612.3±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	90.9±3.0 kJ/mol
Flash Point:	324.1±34.3 °C
Index of Refraction:	1.661
Molar Refractivity:	111.0±0.5 cm³
#H bond acceptors:	7
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	1.45
ACD/LogD (pH 5.5):	0.49
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	13.51
ACD/LogD (pH 7.4):	1.55
ACD/BCF (pH 7.4):	8.52
ACD/KOC (pH 7.4):	154.84
Polar Surface Area:	67 Å²
Polarizability:	44.0±0.5 10^-24cm³
Surface Tension:	53.8±7.0 dyne/cm
Molar Volume:	300.2±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  643.7
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3122.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -17.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7023
   Biowin2 (Non-Linear Model)     :   0.4898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0847  (months      )
   Biowin4 (Primary Survey Model) :   3.2298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1372
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1439
 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):  3.12E-007 Pa (2.34E-009 mm Hg)
  Log Koa (Koawin est  ): 18.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62 
       Octanol/air (Koa) model:  7.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.8956 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 189.4956 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.706 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.677 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.397E+006
      Log Koc:  6.145 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+016  hours   (6.286E+014 days)
    Half-Life from Model Lake : 1.646E+017  hours   (6.857E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.69e-010       1.05         1000       
   Water     43.5            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

Click to predict properties on the Chemicalize site

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{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}[2-(1H-tetrazol-1-yl)phenyl]methanone

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