ChemSpider 2D Image | 7-(2-chlorobenzyl)-8-(3-ethoxypropylamino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione | C19H24ClN5O3

7-(2-chlorobenzyl)-8-(3-ethoxypropylamino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione

  • Molecular FormulaC19H24ClN5O3
  • Average mass405.879 Da
  • Monoisotopic mass405.156769 Da
  • ChemSpider ID2408054

More details:

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

1H-Purine-2,6-dione, 7-[(2-chlorophenyl)methyl]-8-[(3-ethoxypropyl)amino]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
7-(2-Chlorbenzyl)-8-[(3-ethoxypropyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-chlorobenzyl)-8-(3-ethoxypropylamino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
7-(2-Chlorobenzyl)-8-[(3-ethoxypropyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Chlorobenzyl)-8-[(3-éthoxypropyl)amino]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
587013-91-0 [RN]
7-(2-chlorobenzyl)-8-((3-ethoxypropyl)amino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
7-[(2-chlorophenyl)methyl]-8-(3-ethoxypropylamino)-1,3-dimethylpurine-2,6-dione
7-[(2-chlorophenyl)methyl]-8-[(3-ethoxypropyl)amino]-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione
7-[(2-chlorophenyl)methyl]-8-[(3-ethoxypropyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

BAS 07401754 [DBID]
ZINC02398036 [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: 593.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.5±32.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 107.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 248.37
    ACD/KOC (pH 5.5): 1803.04
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 248.40
    ACD/KOC (pH 7.4): 1803.26
    Polar Surface Area: 80 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 302.3±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-014  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  3.471
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.785E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -14.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2092
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9520  (months      )
   Biowin4 (Primary Survey Model) :   2.9787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4694
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6251
 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):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 18.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  3.39E+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 =  68.6064 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.871 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    :  188.2
      Log Koc:  2.275 

 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 = 1.923 (BCF = 83.74)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+013  hours   (1.08E+012 days)
    Half-Life from Model Lake : 2.828E+014  hours   (1.178E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       2.35e-005       3.74         1000       
   Water     9.38            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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