ChemSpider 2D Image | 8-{[2-(4-tert-butylphenoxy)ethyl]amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione | C20H27N5O3

8-{[2-(4-tert-butylphenoxy)ethyl]amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC20H27N5O3
  • Average mass385.460 Da
  • Monoisotopic mass385.211395 Da
  • ChemSpider ID2768992

More details:

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

1,3,7-Trimethyl-8-({2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}amino)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3,7-Trimethyl-8-({2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}amino)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3,7-Triméthyl-8-({2-[4-(2-méthyl-2-propanyl)phénoxy]éthyl}amino)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 8-[[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]amino]-3,7-dihydro-1,3,7-trimethyl- [ACD/Index Name]
8-{[2-(4-tert-butylphenoxy)ethyl]amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
328965-02-2 [RN]
8-({2-[4-(tert-butyl)phenoxy]ethyl}amino)-1,3,7-trimethyl-1,3,7-trihydropurine -2,6-dione
8-({2-[4-(tert-butyl)phenoxy]ethyl}amino)-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione
8-[2-(4-tert-Butyl-phenoxy)-ethylamino]-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione
8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0077155 [DBID]
MLS000552729 [DBID]
SMR000146244 [DBID]
ZINC02289457 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 570.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.6±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 107.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 450.16
    ACD/KOC (pH 5.5): 2759.74
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 450.20
    ACD/KOC (pH 7.4): 2760.03
    Polar Surface Area: 80 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 311.9±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-013  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  1.478
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.221E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -13.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2783
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9421  (months      )
   Biowin4 (Primary Survey Model) :   3.1069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1953
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4051
 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):  6.55E-009 Pa (4.91E-011 mm Hg)
  Log Koa (Koawin est  ): 17.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  458 
       Octanol/air (Koa) model:  1.43E+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 = 101.9602 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.259 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    :  516.7
      Log Koc:  2.713 

 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 = 2.371 (BCF = 235)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.79E+012  hours   (1.163E+011 days)
    Half-Life from Model Lake : 3.044E+013  hours   (1.268E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       6.3e-005        2.52         1000       
   Water     8.51            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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