ChemSpider 2D Image | 1-Benzhydryl-4-(1-benzyl-1H-tetrazol-5-ylmethyl)-piperazine | C26H28N6

1-Benzhydryl-4-(1-benzyl-1H-tetrazol-5-ylmethyl)-piperazine

  • Molecular FormulaC26H28N6
  • Average mass424.541 Da
  • Monoisotopic mass424.237549 Da
  • ChemSpider ID2460768

More details:

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

1-[(1-Benzyl-1H-tetrazol-5-yl)methyl]-4-(diphenylmethyl)piperazin [German] [ACD/IUPAC Name]
1-[(1-Benzyl-1H-tetrazol-5-yl)methyl]-4-(diphenylmethyl)piperazine [ACD/IUPAC Name]
1-[(1-Benzyl-1H-tétrazol-5-yl)méthyl]-4-(diphénylméthyl)pipérazine [French] [ACD/IUPAC Name]
1-Benzhydryl-4-(1-benzyl-1H-tetrazol-5-ylmethyl)-piperazine
Piperazine, 1-(diphenylmethyl)-4-[[1-(phenylmethyl)-1H-tetrazol-5-yl]methyl]- [ACD/Index Name]
GNF-PF-3241

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

ASN 05555460 [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: 616.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.4±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: 3.63
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 91.31
ACD/KOC (pH 5.5): 672.88
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.99
ACD/KOC (pH 7.4): 1702.26
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) =  3.00

 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):  60.44
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.677E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5192
   Biowin2 (Non-Linear Model)     :   0.1122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8174  (months      )
   Biowin4 (Primary Survey Model) :   2.6739  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6395
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5522
 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  ): 16.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  5.51E+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 = 216.7437 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   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    :  2.061E+008
      Log Koc:  8.314 

 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 = 1.608 (BCF = 40.56)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+012  hours   (4.611E+010 days)
    Half-Life from Model Lake : 1.207E+013  hours   (5.031E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       7.6e-006        1.18         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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