ChemSpider 2D Image | MFCD03044062 | C23H25N5O5

MFCD03044062

  • Molecular FormulaC23H25N5O5
  • Average mass451.475 Da
  • Monoisotopic mass451.185577 Da
  • ChemSpider ID561378

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(phenylamino)- [ACD/Index Name]
8-Anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Anilino-7-[2-hydroxy-3-(4-méthoxyphénoxy)propyl]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03044062
505081-13-0 [RN]
7-(2-hydroxy-3-(4-methoxyphenoxy)propyl)-1,3-dimethyl-8-(phenylamino)-1H-purine-2,6(3H,7H)-dione
7-(2-hydroxy-3-(4-methoxyphenoxy)propyl)-1,3-dimethyl-8-(phenylamino)-3,7-dihydro-1h-purine-2,6-dione
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(phenylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
7-[2-Hydroxy-3-(4-methoxy-phenoxy)-propyl]-1,3-dimethyl-8-phenylamino-3,7-dihydro-purine-2,6-dione
More...

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

BAS 03571942 [DBID]
EU-0045401 [DBID]
MLS000068282 [DBID]
SMR000012414 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 699.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 376.7±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.40
ACD/KOC (pH 5.5): 760.84
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.41
ACD/KOC (pH 7.4): 760.89
Polar Surface Area: 109 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 332.4±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-020  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  6.156
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.152E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -20.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8495
   Biowin2 (Non-Linear Model)     :   0.8913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1322  (months      )
   Biowin4 (Primary Survey Model) :   3.3766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1138
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0538
 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):  4.95E-015 Pa (3.71E-017 mm Hg)
  Log Koa (Koawin est  ): 23.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E+008 
       Octanol/air (Koa) model:  3.15E+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 = 221.5140 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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    :  141.6
      Log Koc:  2.151 

 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 = 0.791 (BCF = 6.18)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+019  hours   (4.507E+017 days)
    Half-Life from Model Lake :  1.18E+020  hours   (4.917E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       3.59e-005       1.16         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

Click to predict properties on the Chemicalize site


Advertisement