ChemSpider 2D Image | 2-{4-[(1-Phenyl-1H-tetrazol-5-yl)methyl]-1-piperazinyl}-1-(1-pyrrolidinyl)ethanone | C18H25N7O

2-{4-[(1-Phenyl-1H-tetrazol-5-yl)methyl]-1-piperazinyl}-1-(1-pyrrolidinyl)ethanone

  • Molecular FormulaC18H25N7O
  • Average mass355.437 Da
  • Monoisotopic mass355.212067 Da
  • ChemSpider ID11093440

More details:

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

2-{4-[(1-Phenyl-1H-tetrazol-5-yl)methyl]-1-piperazinyl}-1-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
2-{4-[(1-Phenyl-1H-tetrazol-5-yl)methyl]-1-piperazinyl}-1-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
2-{4-[(1-Phényl-1H-tétrazol-5-yl)méthyl]-1-pipérazinyl}-1-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[4-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1-piperazinyl]-1-(1-pyrrolidinyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 577.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.2±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 101.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.03
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.34
Polar Surface Area: 70 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 262.8±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  1598
       log Kow used: -0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -18.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5060
   Biowin2 (Non-Linear Model)     :   0.1198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8719  (months      )
   Biowin4 (Primary Survey Model) :   2.9692  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1957
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0819
 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):  2.03E-006 Pa (1.52E-008 mm Hg)
  Log Koa (Koawin est  ): 17.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48 
       Octanol/air (Koa) model:  1.97E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.4105 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.176E+005
      Log Koc:  5.621 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.753E+017  hours   (1.147E+016 days)
    Half-Life from Model Lake : 3.003E+018  hours   (1.251E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.95e-012       1.19         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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