ChemSpider 2D Image | 1-[(1-Phenethyl-1H-tetrazol-5-yl)-phenyl-methyl]-4-phenyl-piperazine | C26H28N6

1-[(1-Phenethyl-1H-tetrazol-5-yl)-phenyl-methyl]-4-phenyl-piperazine

  • Molecular FormulaC26H28N6
  • Average mass424.541 Da
  • Monoisotopic mass424.237549 Da
  • ChemSpider ID2461595

More details:

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

1-[(1-Phenethyl-1H-tetrazol-5-yl)-phenyl-methyl]-4-phenyl-piperazine
1-Phenyl-4-{phenyl[1-(2-phenylethyl)-1H-tetrazol-5-yl]methyl}piperazin [German] [ACD/IUPAC Name]
1-Phenyl-4-{phenyl[1-(2-phenylethyl)-1H-tetrazol-5-yl]methyl}piperazine [ACD/IUPAC Name]
1-Phényl-4-{phényl[1-(2-phényléthyl)-1H-tétrazol-5-yl]méthyl}pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-phenyl-4-[phenyl[1-(2-phenylethyl)-1H-tetrazol-5-yl]methyl]- [ACD/Index Name]

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

ASN 05560810 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 637.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.6±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 130.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 244.33
ACD/KOC (pH 5.5): 1170.47
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1027.94
ACD/KOC (pH 7.4): 4924.44
Polar Surface Area: 50 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 354.7±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  4.961
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.698E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -11.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5738
   Biowin2 (Non-Linear Model)     :   0.1837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6054  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5344
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6333
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 16.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  2.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.3388 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.989 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.679E+007
      Log Koc:  7.670 

 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 = 2.587 (BCF = 386.4)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.872E+010  hours   (1.197E+009 days)
    Half-Life from Model Lake : 3.133E+011  hours   (1.306E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       9.31e-005       0.9          1000       
   Water     3.82            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.3             3.89e+004    0          
     Persistence Time: 8.28e+003 hr

Click to predict properties on the Chemicalize site


Advertisement