ChemSpider 2D Image | lesopitron | C15H21ClN6

lesopitron

  • Molecular FormulaC15H21ClN6
  • Average mass320.820 Da
  • Monoisotopic mass320.151611 Da
  • ChemSpider ID54801

More details:

Featured data source
The Merck Index Online

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

132449-46-8 [RN]
2-(4-(4-(4-Chloropyrazol-1-yl)butyl)-1-piperazinyl)pyrimidine
2-[4-[4-(4-Chloro-1H-pyrazol-1-yl)butyl]-1-piperazinyl]pyrimidine
2-{4-[4-(4-Chlor-1H-pyrazol-1-yl)butyl]-1-piperazinyl}pyrimidin [German] [ACD/IUPAC Name]
2-{4-[4-(4-Chloro-1H-pyrazol-1-yl)butyl]-1-piperazinyl}pyrimidine [ACD/IUPAC Name]
2-{4-[4-(4-Chloro-1H-pyrazol-1-yl)butyl]-1-pipérazinyl}pyrimidine [French] [ACD/IUPAC Name]
2-{4-[4-(4-Chloro-1H-pyrazol-1-yl)butyl]piperazin-1-yl}pyrimidine
H1CGM4755H
lesopitron [INN]
lesopitrón [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6890 [DBID]
E 4424 [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: 504.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.6±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 89.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.15
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 19.47
ACD/KOC (pH 7.4): 229.24
Polar Surface Area: 50 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 244.4±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-006 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):  762.1
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6175.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.963E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -8.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0019
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7740  (months      )
   Biowin4 (Primary Survey Model) :   2.6435  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0882
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5691
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 10.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.0070 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1104
      Log Koc:  3.043 

 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 = 1.187 (BCF = 15.37)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+007  hours   (4.932E+005 days)
    Half-Life from Model Lake : 1.291E+008  hours   (5.38E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.00078         1.55         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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