ChemSpider 2D Image | N-(1-{[1-(2-Methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-piperidinyl)acetamide | C12H22N6O2

N-(1-{[1-(2-Methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-piperidinyl)acetamide

  • Molecular FormulaC12H22N6O2
  • Average mass282.342 Da
  • Monoisotopic mass282.180420 Da
  • ChemSpider ID2472134

More details:






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

Acetamide, N-[1-[[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl]-4-piperidinyl]- [ACD/Index Name]
N-(1-{[1-(2-Methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-piperidinyl)acetamid [German] [ACD/IUPAC Name]
N-(1-{[1-(2-Methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-piperidinyl)acetamide [ACD/IUPAC Name]
N-(1-{[1-(2-Méthoxyéthyl)-1H-tétrazol-5-yl]méthyl}-4-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
N-{1-[1-(2-Methoxy-ethyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-acetamide

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

ASN 06469282 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.9±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 74.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.54
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.28
Polar Surface Area: 85 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 211.3±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) =  -2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  5.246e+004
       log Kow used: -2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.507E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.15  (KowWin est)
  Log Kaw used:  -14.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2707
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0507
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6190
 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):  7.28E-005 Pa (5.46E-007 mm Hg)
  Log Koa (Koawin est  ): 12.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.598 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.8708 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1590
      Log Koc:  3.201 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.575E+013  hours   (1.073E+012 days)
    Half-Life from Model Lake :  2.81E+014  hours   (1.171E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.64e-009       2.01         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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