ChemSpider 2D Image | 8-[4-(2-Chlorobenzyl)-1-piperazinyl]-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C19H23ClN6O2

8-[4-(2-Chlorobenzyl)-1-piperazinyl]-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H23ClN6O2
  • Average mass402.878 Da
  • Monoisotopic mass402.157104 Da
  • ChemSpider ID2415769

More details:






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

1H-Purine-2,6-dione, 8-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-7-ethyl-3,7-dihydro-3-methyl- [ACD/Index Name]
2H-purin-2-one, 8-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-7-ethyl-3,7-dihydro-6-hydroxy-3-methyl-
8-[4-(2-Chlorbenzyl)-1-piperazinyl]-7-ethyl-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[4-(2-Chlorobenzyl)-1-piperazinyl]-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[4-(2-Chlorobenzyl)-1-pipérazinyl]-7-éthyl-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(4-(2-chlorobenzyl)piperazin-1-yl)-7-ethyl-3-methyl-1H-purine-2,6(3H,7H)-dione
8-[4-(2-chlorobenzyl)piperazin-1-yl]-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
8-[4-(2-chlorobenzyl)piperazin-1-yl]-7-ethyl-6-hydroxy-3-methyl-3,7-dihydro-2H-purin-2-one
8-[4-(2-Chloro-benzyl)-piperazin-1-yl]-7-ethyl-6-hydroxy-3-methyl-3,7-dihydro-purin-2-one
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13116964 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 107.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 12.29
ACD/KOC (pH 5.5): 167.01
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.82
ACD/KOC (pH 7.4): 364.39
Polar Surface Area: 74 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 279.0±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-016  (Modified Grain method)
    Subcooled liquid VP: 2.8E-013 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):  6.482
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -15.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0372
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5926  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5251  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5436
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7182
 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):  3.73E-011 Pa (2.8E-013 mm Hg)
  Log Koa (Koawin est  ): 18.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E+004 
       Octanol/air (Koa) model:  1.29E+006 
   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 = 157.7523 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 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    :  1538
      Log Koc:  3.187 

 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 = 1.695 (BCF = 49.56)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+014  hours   (8.202E+012 days)
    Half-Life from Model Lake : 2.147E+015  hours   (8.948E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       8.67e-005       1.63         1000       
   Water     6.21            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.233           3.89e+004    0          
     Persistence Time: 6.77e+003 hr




                    

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