ChemSpider 2D Image | 4-(3-Methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-N-(1-naphthylmethyl)-1-piperazinecarboxamide | C21H22N8O

4-(3-Methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-N-(1-naphthylmethyl)-1-piperazinecarboxamide

  • Molecular FormulaC21H22N8O
  • Average mass402.452 Da
  • Monoisotopic mass402.191650 Da
  • ChemSpider ID20969304

More details:

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

1-Piperazinecarboxamide, 4-(3-methyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)-N-(1-naphthalenylmethyl)- [ACD/Index Name]
4-(3-Methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-N-(1-naphthylmethyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(3-Methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-N-(1-naphthylmethyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(3-Méthyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-N-(1-naphtylméthyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
1070862-31-5 [RN]
4-(3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-N-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-N-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
4-{3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}-N-[(naphthalen-1-yl)methyl]piperazine-1-carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 748.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 406.3±32.9 °C
Index of Refraction: 1.752
Molar Refractivity: 114.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.24
ACD/KOC (pH 5.5): 301.81
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.36
ACD/KOC (pH 7.4): 331.89
Polar Surface Area: 92 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 280.2±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  2.548
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10557 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 :   6.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.147E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -18.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3507
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0550  (months      )
   Biowin4 (Primary Survey Model) :   2.9791  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4806
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5692
 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):  2.56E-009 Pa (1.92E-011 mm Hg)
  Log Koa (Koawin est  ): 20.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  1.79E+008 
   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 = 165.5888 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 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    :  8.575E+005
      Log Koc:  5.933 

 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 = 1.062 (BCF = 11.54)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.801E+017  hours   (7.506E+015 days)
    Half-Life from Model Lake : 1.965E+018  hours   (8.189E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       3.56e-009       1.55         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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