ChemSpider 2D Image | 1-(1-(1-(3,4-dimethoxyphenethyl)-1H-tetrazol-5-yl)cyclopentyl)piperidine | C21H31N5O2

1-(1-(1-(3,4-dimethoxyphenethyl)-1H-tetrazol-5-yl)cyclopentyl)piperidine

  • Molecular FormulaC21H31N5O2
  • Average mass385.503 Da
  • Monoisotopic mass385.247772 Da
  • ChemSpider ID1232174

More details:

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

1-(1-(1-(3,4-dimethoxyphenethyl)-1H-tetrazol-5-yl)cyclopentyl)piperidine
1-(1-{1-[2-(3,4-Dimethoxyphenyl)ethyl]-1H-tetrazol-5-yl}cyclopentyl)piperidin [German] [ACD/IUPAC Name]
1-(1-{1-[2-(3,4-Dimethoxyphenyl)ethyl]-1H-tetrazol-5-yl}cyclopentyl)piperidine [ACD/IUPAC Name]
1-(1-{1-[2-(3,4-Diméthoxyphényl)éthyl]-1H-tétrazol-5-yl}cyclopentyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-1H-tetrazol-5-yl]cyclopentyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.3±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 109.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 5.65
ACD/KOC (pH 5.5): 51.49
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 90.13
ACD/KOC (pH 7.4): 821.04
Polar Surface Area: 65 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 308.8±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-010  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  138.8
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -9.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4933
   Biowin2 (Non-Linear Model)     :   0.2078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6892  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1352
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8383
 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):  9.12E-006 Pa (6.84E-008 mm Hg)
  Log Koa (Koawin est  ): 12.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.6228 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.85E+005
      Log Koc:  5.585 

 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 = 1.501 (BCF = 31.7)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.041E+008  hours   (1.267E+007 days)
    Half-Life from Model Lake : 3.318E+009  hours   (1.382E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.000157        1.76         1000       
   Water     7.92            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.158           3.89e+004    0          
     Persistence Time: 6.01e+003 hr

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