ChemSpider 2D Image | 1-[(S)-(4-Chlorophenyl)(1-cyclohexyl-1H-tetrazol-5-yl)methyl]-4-methylpiperidinium | C20H29ClN5

1-[(S)-(4-Chlorophenyl)(1-cyclohexyl-1H-tetrazol-5-yl)methyl]-4-methylpiperidinium

  • Molecular FormulaC20H29ClN5
  • Average mass374.930 Da
  • Monoisotopic mass374.210602 Da
  • ChemSpider ID5708121

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(S)-(4-Chlorophenyl)(1-cyclohexyl-1H-tetrazol-5-yl)methyl]-4-methylpiperidinium [ACD/IUPAC Name]
1-[(S)-(4-Chlorophényl)(1-cyclohexyl-1H-tétrazol-5-yl)méthyl]-4-méthylpipéridinium [French] [ACD/IUPAC Name]
1-[(S)-(4-Chlorphenyl)(1-cyclohexyl-1H-tetrazol-5-yl)methyl]-4-methylpiperidinium [German] [ACD/IUPAC Name]
Piperidinium, 1-[(S)-(4-chlorophenyl)(1-cyclohexyl-1H-tetrazol-5-yl)methyl]-4-methyl- [ACD/Index Name]

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

ZINC04847715 [DBID]

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

Density:
Boiling Point: 538.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.4±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 460.66
ACD/KOC (pH 5.5): 2120.31
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1208.73
ACD/KOC (pH 7.4): 5563.46
Polar Surface Area: 48 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.19E-007 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):  2.215
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.774E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1818
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9114  (months      )
   Biowin4 (Primary Survey Model) :   2.8549  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2530
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0705
 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):  2.92E-005 Pa (2.19E-007 mm Hg)
  Log Koa (Koawin est  ): 12.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.2266 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.034E+007
      Log Koc:  7.014 

 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 = 3.185 (BCF = 1532)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+006  hours   (4.45E+004 days)
    Half-Life from Model Lake : 1.165E+007  hours   (4.855E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0154          2.08         1000       
   Water     6.9             1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  23.5            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement