ChemSpider 2D Image | N-(2-Fluorobenzyl)-2-[4-(5-methyl-1H-benzotriazol-1-yl)-1-piperidinyl]acetamide | C21H24FN5O

N-(2-Fluorobenzyl)-2-[4-(5-methyl-1H-benzotriazol-1-yl)-1-piperidinyl]acetamide

  • Molecular FormulaC21H24FN5O
  • Average mass381.447 Da
  • Monoisotopic mass381.196503 Da
  • ChemSpider ID1212490

More details:

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

1-Piperidineacetamide, N-[(2-fluorophenyl)methyl]-4-(5-methyl-1H-1,2,3-benzotriazol-1-yl)- [ACD/Index Name]
N-(2-Fluorbenzyl)-2-[4-(5-methyl-1H-benzotriazol-1-yl)-1-piperidinyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Fluorobenzyl)-2-[4-(5-methyl-1H-benzotriazol-1-yl)-1-piperidinyl]acetamide [ACD/IUPAC Name]
N-(2-Fluorobenzyl)-2-[4-(5-méthyl-1H-benzotriazol-1-yl)-1-pipéridinyl]acétamide [French] [ACD/IUPAC Name]
N-(2-Fluoro-benzyl)-2-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-acetamide

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

ASN 06366071 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.4±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 106.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 16.31
ACD/KOC (pH 5.5): 176.72
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.66
ACD/KOC (pH 7.4): 635.68
Polar Surface Area: 63 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 291.5±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-012  (Modified Grain method)
    Subcooled liquid VP: 8.13E-010 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):  11.88
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1295.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1845
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5654  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1795
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2684
 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):  1.08E-007 Pa (8.13E-010 mm Hg)
  Log Koa (Koawin est  ): 16.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.7 
       Octanol/air (Koa) model:  4.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6955 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 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    :  3.51E+006
      Log Koc:  6.545 

 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 = 1.577 (BCF = 37.77)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+012  hours   (4.292E+010 days)
    Half-Life from Model Lake : 1.124E+013  hours   (4.683E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       4.17e-006       2.24         1000       
   Water     7.12            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.181           3.89e+004    0          
     Persistence Time: 6.37e+003 hr

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