ChemSpider 2D Image | 8-[(3-Methoxypropyl)amino]-3-methyl-7-(3-phenoxypropyl)-3,7-dihydro-1H-purine-2,6-dione | C19H25N5O4

8-[(3-Methoxypropyl)amino]-3-methyl-7-(3-phenoxypropyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H25N5O4
  • Average mass387.433 Da
  • Monoisotopic mass387.190643 Da
  • ChemSpider ID4984946

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-8-[(3-methoxypropyl)amino]-3-methyl-7-(3-phenoxypropyl)- [ACD/Index Name]
8-[(3-Methoxypropyl)amino]-3-methyl-7-(3-phenoxypropyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(3-Methoxypropyl)amino]-3-methyl-7-(3-phenoxypropyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(3-Méthoxypropyl)amino]-3-méthyl-7-(3-phénoxypropyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-((3-methoxypropyl)amino)-3-methyl-7-(3-phenoxypropyl)-1H-purine-2,6(3H,7H)-dione
876892-83-0 [RN]

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

BAS 12401279 [DBID]
ZINC04317959 [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: 1.622
Molar Refractivity: 103.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.89
ACD/KOC (pH 5.5): 414.88
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.79
ACD/KOC (pH 7.4): 413.50
Polar Surface Area: 98 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 294.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-016  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  23.13
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.411E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -16.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2420
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1632  (months      )
   Biowin4 (Primary Survey Model) :   3.2526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0631
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2169
 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):  6.32E-011 Pa (4.74E-013 mm Hg)
  Log Koa (Koawin est  ): 18.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E+004 
       Octanol/air (Koa) model:  1.15E+006 
   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 =  93.7814 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 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    :  69.48
      Log Koc:  1.842 

 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 = 1.283 (BCF = 19.19)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.791E+014  hours   (2.413E+013 days)
    Half-Life from Model Lake : 6.318E+015  hours   (2.632E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       4.68e-005       2.74         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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