ChemSpider 2D Image | MFCD02227267 | C25H29N5O4

MFCD02227267

  • Molecular FormulaC25H29N5O4
  • Average mass463.529 Da
  • Monoisotopic mass463.221954 Da
  • ChemSpider ID2390097

More details:

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

1H-Purine-2,6-dione, 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3,7-dihydro-1,3-dimethyl-8-[(phenylmethyl)amino]- [ACD/Index Name]
8-(Benzylamino)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Benzylamino)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Benzylamino)-7-[3-(4-éthylphénoxy)-2-hydroxypropyl]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02227267
8-(benzylamino)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

BAS 02073060 [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: 700.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 377.2±35.7 °C
Index of Refraction: 1.640
Molar Refractivity: 128.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.61
ACD/KOC (pH 5.5): 2236.45
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.71
ACD/KOC (pH 7.4): 2237.11
Polar Surface Area: 100 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 358.1±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-021  (Modified Grain method)
    Subcooled liquid VP: 1.61E-017 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):  1.311
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.871E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -19.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7665
   Biowin2 (Non-Linear Model)     :   0.5651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0889  (months      )
   Biowin4 (Primary Survey Model) :   3.2135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4563
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2534
 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):  2.15E-015 Pa (1.61E-017 mm Hg)
  Log Koa (Koawin est  ): 22.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+009 
       Octanol/air (Koa) model:  1.98E+010 
   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 =  97.5157 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 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    :  862.8
      Log Koc:  2.936 

 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 = 1.328 (BCF = 21.28)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+018  hours   (5.734E+016 days)
    Half-Life from Model Lake : 1.501E+019  hours   (6.255E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.000613        2.63         1000       
   Water     9.28            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.759           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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