ChemSpider 2D Image | 7-[(2S)-3-(4-Ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione | C25H29N5O4

7-[(2S)-3-(4-Ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC25H29N5O4
  • Average mass463.529 Da
  • Monoisotopic mass463.221954 Da
  • ChemSpider ID850314

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Purine-2,6-dione, 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-3,7-dihydro-3-methyl-8-[(2-phenylethyl)amino]- [ACD/Index Name]
7-[(2S)-3-(4-Ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[(2S)-3-(4-Ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[(2S)-3-(4-Éthylphénoxy)-2-hydroxypropyl]-3-méthyl-8-[(2-phényléthyl)amino]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]

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

ZINC00626080 [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: 1.647
Molar Refractivity: 128.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.13
ACD/KOC (pH 5.5): 2152.46
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 316.87
ACD/KOC (pH 7.4): 2143.92
Polar Surface Area: 109 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 352.9±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-023  (Modified Grain method)
    Subcooled liquid VP: 1.27E-019 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):  0.419
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.916E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -19.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8212
   Biowin2 (Non-Linear Model)     :   0.6982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0140  (months      )
   Biowin4 (Primary Survey Model) :   3.1450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4072
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2622
 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):  1.69E-017 Pa (1.27E-019 mm Hg)
  Log Koa (Koawin est  ): 23.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+011 
       Octanol/air (Koa) model:  1.24E+011 
   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 = 100.1047 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 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    :  1255
      Log Koc:  3.099 

 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 = 1.774 (BCF = 59.49)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+018  hours   (9.481E+016 days)
    Half-Life from Model Lake : 2.482E+019  hours   (1.034E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.029           2.56         1000       
   Water     10.4            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  3.62            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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