ChemSpider 2D Image | MFCD02231667 | C18H23N5O3

MFCD02231667

  • Molecular FormulaC18H23N5O3
  • Average mass357.407 Da
  • Monoisotopic mass357.180084 Da
  • ChemSpider ID3748109

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

1H-Purine-2,6-dione, 3,7-dihydro-8-[(3-hydroxypropyl)amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]- [ACD/Index Name]
8-[(3-Hydroxypropyl)amino]-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(3-Hydroxypropyl)amino]-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(3-Hydroxypropyl)amino]-1,3-diméthyl-7-(4-méthylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02231667
335403-95-7 [RN]
8-((3-hydroxypropyl)amino)-1,3-dimethyl-7-(4-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
8-((3-hydroxypropyl)amino)-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1h-purine-2,6-dione
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
8-[(3-hydroxypropyl)amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02378973 [DBID]
ZINC02297599 [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: 605.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 320.3±34.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 97.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.15
    ACD/KOC (pH 5.5): 398.52
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.15
    ACD/KOC (pH 7.4): 398.59
    Polar Surface Area: 91 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 267.8±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-017  (Modified Grain method)
    Subcooled liquid VP: 2.12E-014 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):  86.64
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -17.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5570
   Biowin2 (Non-Linear Model)     :   0.0929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1800
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1510
 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):  2.83E-012 Pa (2.12E-014 mm Hg)
  Log Koa (Koawin est  ): 19.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+006 
       Octanol/air (Koa) model:  4.98E+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 =  61.6447 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.082 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    :  30.13
      Log Koc:  1.479 

 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 = 0.281 (BCF = 1.912)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.962E+015  hours   (2.901E+014 days)
    Half-Life from Model Lake : 7.594E+016  hours   (3.164E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000117        4.16         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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