ChemSpider 2D Image | MFCD03933590 | C21H22N4O3

MFCD03933590

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID577626

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

1,3-Dimethyl-7-(1-naphthylmethyl)-8-propoxy-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(1-naphthylmethyl)-8-propoxy-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(1-naphtylméthyl)-8-propoxy-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-Dimethyl-7-naphthalen-1-ylmethyl-8-propoxy-3,7-dihydro-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1-naphthalenylmethyl)-8-propoxy- [ACD/Index Name]
476480-40-7 [RN]
MFCD03933590
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-propoxy-1H-purine-2,6(3H,7H)-dione
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-propoxy-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-propoxypurine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05914557 [DBID]
MLS000081307 [DBID]
SMR000044842 [DBID]
ZINC02420736 [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: 595.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.1±32.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 106.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 813.63
    ACD/KOC (pH 5.5): 4215.83
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 813.63
    ACD/KOC (pH 7.4): 4215.83
    Polar Surface Area: 68 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 292.0±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-014  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.2239
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.025E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -11.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.4708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1166
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1520
 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):  1.36E-009 Pa (1.02E-011 mm Hg)
  Log Koa (Koawin est  ): 16.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+003 
       Octanol/air (Koa) model:  2.04E+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 = 103.1660 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 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    :  1145
      Log Koc:  3.059 

 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 = 3.149 (BCF = 1410)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.874E+010  hours   (1.614E+009 days)
    Half-Life from Model Lake : 4.226E+011  hours   (1.761E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.0211          2.49         1000       
   Water     9.07            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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