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Search term: MF = 'C_{20}H_{20}N_{6}'
ChemSpider 2D Image | 3-(1-Naphthylmethyl)-7-(1-piperidinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine | C20H20N6

3-(1-Naphthylmethyl)-7-(1-piperidinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine

  • Molecular FormulaC20H20N6
  • Average mass344.413 Da
  • Monoisotopic mass344.174957 Da
  • ChemSpider ID4461363

More details:

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

3-(1-Naphthylmethyl)-7-(1-piperidinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin [German] [ACD/IUPAC Name]
3-(1-Naphthylmethyl)-7-(1-piperidinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine [ACD/IUPAC Name]
3-(1-Naphthylmethyl)-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
3-(1-Naphtylméthyl)-7-(1-pipéridinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine [French] [ACD/IUPAC Name]
3H-1,2,3-Triazolo[4,5-d]pyrimidine, 3-(1-naphthalenylmethyl)-7-(1-piperidinyl)- [ACD/Index Name]
3-(naphthalen-1-ylmethyl)-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
3-(naphthylmethyl)-7-piperidyl-1,2,3-triazolo[5,4-d]pyrimidine
3-Naphthalen-1-ylmethyl-7-piperidin-1-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidine

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

A3938/0167649 [DBID]
ZINC04745467 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 604.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.3±28.7 °C
Index of Refraction: 1.743
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 239.15
ACD/KOC (pH 5.5): 1716.33
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.36
ACD/KOC (pH 7.4): 1854.19
Polar Surface Area: 60 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 252.3±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-008 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):  0.07231
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  280.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.333E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -11.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3783
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1832  (months      )
   Biowin4 (Primary Survey Model) :   3.0628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2887
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6096
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.3762 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.856E+006
      Log Koc:  6.269 

 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 = 2.777 (BCF = 598.6)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.962E+009  hours   (2.067E+008 days)
    Half-Life from Model Lake : 5.413E+010  hours   (2.255E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00012         1.65         1000       
   Water     7.64            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.9             1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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