ChemSpider 2D Image | MFCD03933606 | C21H23N5O2

MFCD03933606

  • Molecular FormulaC21H23N5O2
  • Average mass377.440 Da
  • Monoisotopic mass377.185181 Da
  • ChemSpider ID922182

More details:

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

1H-Purine-2,6-dione, 8-(diethylamino)-3,7-dihydro-3-methyl-7-(1-naphthalenylmethyl)- [ACD/Index Name]
476480-61-2 [RN]
8-(Diethylamino)-3-methyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Diethylamino)-3-methyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Diéthylamino)-3-méthyl-7-(1-naphtylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03933606
8-(Diethylamino)-3-methyl-7-(naphthalen-1-ylmethyl)-1H-purine-2,6(3H,7H)-dione
8-(diethylamino)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
8-(diethylamino)-6-hydroxy-3-methyl-7-(naphthalen-1-ylmethyl)-3,7-dihydro-2H-purin-2-one
8-Diethylamino-3-methyl-7-naphthalen-1-ylmethyl-3,7-dihydro-purine-2,6-dione

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

BAS 05914574 [DBID]
ZINC00796302 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 108.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 287.07
    ACD/KOC (pH 5.5): 1999.03
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 286.03
    ACD/KOC (pH 7.4): 1991.78
    Polar Surface Area: 70 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 290.2±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-016  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  0.5504
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -12.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3626
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1103  (months      )
   Biowin4 (Primary Survey Model) :   3.0152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3937
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1009
 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):  2.81E-011 Pa (2.11E-013 mm Hg)
  Log Koa (Koawin est  ): 17.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+005 
       Octanol/air (Koa) model:  5.92E+004 
   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 = 109.8713 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 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    :  3880
      Log Koc:  3.589 

 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 = 2.802 (BCF = 634.3)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.16E+011  hours   (1.317E+010 days)
    Half-Life from Model Lake : 3.447E+012  hours   (1.436E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0382          2.34         1000       
   Water     10.2            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  11.3            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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