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Search term: ALEOBIOAKHJQSV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD03102236 | C21H23N5O2

MFCD03102236

  • Molecular FormulaC21H23N5O2
  • Average mass377.440 Da
  • Monoisotopic mass377.185181 Da
  • ChemSpider ID2094156

More details:

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

1,3-Dimethyl-7-(1-naphthylmethyl)-8-(propylamino)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(1-naphthylmethyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(1-naphtylméthyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1-naphthalenylmethyl)-8-(propylamino)- [ACD/Index Name]
476480-25-8 [RN]
MFCD03102236
1,3-DIMETHYL-7-(1-NAPHTHYL-ME)-8-(PROPYLAMINO)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
1,3-Dimethyl-7-(naphthalen-1-ylmethyl)-8-(propylamino)-1H-purine-2,6(3H,7H)-dione
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(propylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05914544 [DBID]
ZINC02384349 [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: 609.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.5±34.3 °C
    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: 4.20
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 713.27
    ACD/KOC (pH 5.5): 3836.41
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 713.47
    ACD/KOC (pH 7.4): 3837.49
    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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-015  (Modified Grain method)
    Subcooled liquid VP: 5.68E-012 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):  1.066
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.132E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -13.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3341
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2301  (months      )
   Biowin4 (Primary Survey Model) :   3.1948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4666
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3038
 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):  7.57E-010 Pa (5.68E-012 mm Hg)
  Log Koa (Koawin est  ): 18.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E+003 
       Octanol/air (Koa) model:  2.52E+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 = 104.7221 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 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    :  3781
      Log Koc:  3.578 

 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 = 2.543 (BCF = 349.5)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.947E+012  hours   (1.228E+011 days)
    Half-Life from Model Lake : 3.215E+013  hours   (1.339E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000545        2.45         1000       
   Water     8.24            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.11            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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