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Search term: MF = 'C_{18}H_{23}N_{7}'
ChemSpider 2D Image | 3-Benzyl-7-(4-propyl-1-piperazinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine | C18H23N7

3-Benzyl-7-(4-propyl-1-piperazinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine

  • Molecular FormulaC18H23N7
  • Average mass337.422 Da
  • Monoisotopic mass337.201508 Da
  • ChemSpider ID569640

More details:

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

3-Benzyl-7-(4-propyl-1-piperazinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin [German] [ACD/IUPAC Name]
3-Benzyl-7-(4-propyl-1-piperazinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine [ACD/IUPAC Name]
3-Benzyl-7-(4-propyl-1-pipérazinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine [French] [ACD/IUPAC Name]
3-Benzyl-7-(4-propyl-piperazin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
3H-1,2,3-Triazolo[4,5-d]pyrimidine, 3-(phenylmethyl)-7-(4-propyl-1-piperazinyl)- [ACD/Index Name]

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

ASN 08953783 [DBID]
MLS000034106 [DBID]
SMR000000502 [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: 543.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.8±30.1 °C
Index of Refraction: 1.693
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.90
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 11.12
ACD/KOC (pH 7.4): 142.18
Polar Surface Area: 63 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 258.6±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-010  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  502.9
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.233e+005 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]:  8.475E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3045
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9659  (months      )
   Biowin4 (Primary Survey Model) :   2.7898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2896
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1830
 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):  1.01E-005 Pa (7.59E-008 mm Hg)
  Log Koa (Koawin est  ): 15.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  1.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6776 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.007E+005
      Log Koc:  5.603 

 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 = 1.260 (BCF = 18.21)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.689E+011  hours   (4.037E+010 days)
    Half-Life from Model Lake : 1.057E+013  hours   (4.404E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.05e-007       1.27         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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