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

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

  • Molecular FormulaC19H23ClN6O2
  • Average mass402.878 Da
  • Monoisotopic mass402.157104 Da
  • ChemSpider ID851928

More details:






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

1H-Purine-2,6-dione, 7-[(2-chlorophenyl)methyl]-3,7-dihydro-1,3-dimethyl-8-(4-methyl-1-piperazinyl)- [ACD/Index Name]
7-(2-Chlorbenzyl)-1,3-dimethyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Chlorobenzyl)-1,3-dimethyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Chlorobenzyl)-1,3-diméthyl-8-(4-méthyl-1-pipérazinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
7-[(2-CHLOROPHENYL)METHYL]-1,3-DIMETHYL-8-(4-METHYLPIPERAZIN-1-YL)PURINE-2,6-DIONE
81996-49-8 [RN]

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

BAS 01547193 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 596.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.6±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 108.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 15.58
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 38.88
ACD/KOC (pH 7.4): 423.89
Polar Surface Area: 65 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 284.2±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-014  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  11.24
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.873 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 :   9.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -15.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.224
      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)    :  -0.5926
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8237
 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):  1.89E-009 Pa (1.42E-011 mm Hg)
  Log Koa (Koawin est  ): 18.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+003 
       Octanol/air (Koa) model:  4.11E+005 
   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 = 150.7212 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 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    :  1009
      Log Koc:  3.004 

 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 = 1.480 (BCF = 30.17)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+014  hours   (4.956E+012 days)
    Half-Life from Model Lake : 1.298E+015  hours   (5.407E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       2.72e-006       1.7          1000       
   Water     8.16            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.151           3.89e+004    0          
     Persistence Time: 5.94e+003 hr




                    

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