ChemSpider 2D Image | N-(1-Methyl-1H-benzotriazol-5-yl)-4-phenyl-1-piperazinecarboxamide | C18H20N6O

N-(1-Methyl-1H-benzotriazol-5-yl)-4-phenyl-1-piperazinecarboxamide

  • Molecular FormulaC18H20N6O
  • Average mass336.391 Da
  • Monoisotopic mass336.169861 Da
  • ChemSpider ID1638500

More details:

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

1-Piperazinecarboxamide, N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-phenyl- [ACD/Index Name]
N-(1-Methyl-1H-benzotriazol-5-yl)-4-phenyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(1-Methyl-1H-benzotriazol-5-yl)-4-phenyl-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(1-Méthyl-1H-benzotriazol-5-yl)-4-phényl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-Phenyl-piperazine-1-carboxylic acid (1-methyl-1H-benzotriazol-5-yl)-amide
693815-46-2 [RN]
N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-phenyl-1-piperazinecarboxamide
N-(1-methyl-1H-benzotriazol-5-yl)-4-phenylpiperazine-1-carboxamide
N-(1-methylbenzotriazol-5-yl)-4-phenylpiperazine-1-carboxamide

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

AH-487/41948904 [DBID]
BAS 06322437 [DBID]
ZINC02838510 [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: 630.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.3±31.5 °C
    Index of Refraction: 1.699
    Molar Refractivity: 97.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 29.95
    ACD/KOC (pH 5.5): 394.81
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.44
    ACD/KOC (pH 7.4): 401.24
    Polar Surface Area: 66 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 251.2±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-011  (Modified Grain method)
    Subcooled liquid VP: 5.05E-009 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):  90.6
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.584 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -13.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5102
   Biowin2 (Non-Linear Model)     :   0.1005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2230  (months      )
   Biowin4 (Primary Survey Model) :   3.0793  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2284
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3437
 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):  6.73E-007 Pa (5.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46 
       Octanol/air (Koa) model:  2.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3568 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.245E+004
      Log Koc:  4.916 

 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 = 1.028 (BCF = 10.67)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.796E+012  hours   (1.165E+011 days)
    Half-Life from Model Lake : 3.051E+013  hours   (1.271E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       6.47e-007       1.28         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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