ChemSpider 2D Image | 4-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}butanamide | C21H32N6O2S

4-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}butanamide

  • Molecular FormulaC21H32N6O2S
  • Average mass432.583 Da
  • Monoisotopic mass432.230743 Da
  • ChemSpider ID116589

More details:






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

4-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}butanamid [German] [ACD/IUPAC Name]
4-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}butanamide [ACD/IUPAC Name]
4-[(1-Méthyl-1H-tétrazol-5-yl)sulfanyl]-N-{3-[3-(1-pipéridinylméthyl)phénoxy]propyl}butanamide [French] [ACD/IUPAC Name]
4-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}butanamide
Butanamide, 4-[(1-methyl-1H-tetrazol-5-yl)thio]-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]- [ACD/Index Name]
136622-03-2 [RN]
4-(1-Methyltetrazol-5-yl)sulfanyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide
Butanamide,4-[(1-methyl-1H-tetrazol-5-yl)thio]-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-,hydrochloride (1:1)
N-(3-(3-(piperidinomethyl)phenoxy)propyl)-4-(1-methyl-1H-tetrazol-5-ylthio)butanamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 121.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.57
Polar Surface Area: 110 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 342.7±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.89E-011 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):  6.411
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  841.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -16.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6784
   Biowin2 (Non-Linear Model)     :   0.3972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8761  (months      )
   Biowin4 (Primary Survey Model) :   3.2182  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0349
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5414
 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):  7.85E-009 Pa (5.89E-011 mm Hg)
  Log Koa (Koawin est  ): 19.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  382 
       Octanol/air (Koa) model:  4.95E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.0500 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.093E+006
      Log Koc:  6.490 

 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 = 1.532 (BCF = 34.07)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+015  hours   (5.274E+013 days)
    Half-Life from Model Lake : 1.381E+016  hours   (5.754E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.35e-007       1.35         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

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