ChemSpider 2D Image | MFCD03933571 | C24H27N5O2

MFCD03933571

  • Molecular FormulaC24H27N5O2
  • Average mass417.504 Da
  • Monoisotopic mass417.216461 Da
  • ChemSpider ID576038

More details:

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

1H-Purine-2,6-dione, 8-(hexahydro-1H-azepin-1-yl)-3,7-dihydro-1,3-dimethyl-7-(1-naphthalenylmethyl)- [ACD/Index Name]
476480-47-4 [RN]
8-(1-Azepanyl)-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(1-Azepanyl)-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(1-Azépanyl)-1,3-diméthyl-7-(1-naphtylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03933571
8-(Azepan-1-yl)-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione
8-(Azepan-1-yl)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-1H-purine-2,6(3H,7H)-dione
8-(azepan-1-yl)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
8-(azepan-1-yl)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

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

MLS000081304 [DBID]
SMR000042904 [DBID]
ZINC02520832 [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: 653.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.1±34.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 120.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1261.87
    ACD/KOC (pH 5.5): 5769.72
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1263.39
    ACD/KOC (pH 7.4): 5776.69
    Polar Surface Area: 62 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 316.8±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-016  (Modified Grain method)
    Subcooled liquid VP: 6.2E-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):  0.03712
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.776E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -12.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3435
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0217  (months      )
   Biowin4 (Primary Survey Model) :   2.9574  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4938
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7933
 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):  8.27E-011 Pa (6.2E-013 mm Hg)
  Log Koa (Koawin est  ): 18.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+004 
       Octanol/air (Koa) model:  4.17E+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 = 119.7422 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 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    :  1.859E+004
      Log Koc:  4.269 

 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 = 3.635 (BCF = 4312)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+011  hours   (8.118E+009 days)
    Half-Life from Model Lake : 2.126E+012  hours   (8.856E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0191          2.14         1000       
   Water     4.22            1.44e+003    1000       
   Soil      49.8            2.88e+003    1000       
   Sediment  46              1.3e+004     0          
     Persistence Time: 3.58e+003 hr

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