ChemSpider 2D Image | 7-[2-Hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(3-methylbutyl)amino]-3,7-dihydro-1H-purine-2,6-dione | C22H31N5O5

7-[2-Hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(3-methylbutyl)amino]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC22H31N5O5
  • Average mass445.512 Da
  • Monoisotopic mass445.232513 Da
  • ChemSpider ID18480235

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-[(3-methylbutyl)amino]- [ACD/Index Name]
7-[2-Hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(3-methylbutyl)amino]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-Hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(3-methylbutyl)amino]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-Hydroxy-3-(4-méthoxyphénoxy)propyl]-1,3-diméthyl-8-[(3-méthylbutyl)amino]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(2-hydroxy-3-(4-methoxyphenoxy)propyl)-8-(isopentylamino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(3-methylbutyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
941937-77-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 653.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 349.0±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 118.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.33
ACD/KOC (pH 5.5): 901.65
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.36
ACD/KOC (pH 7.4): 901.88
Polar Surface Area: 109 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 343.2±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-019  (Modified Grain method)
    Subcooled liquid VP: 4.36E-016 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):  4.331
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.590E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -19.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7242
   Biowin2 (Non-Linear Model)     :   0.5962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1234  (months      )
   Biowin4 (Primary Survey Model) :   3.3803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0881
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0397
 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):  5.81E-014 Pa (4.36E-016 mm Hg)
  Log Koa (Koawin est  ): 22.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16E+007 
       Octanol/air (Koa) model:  4.23E+009 
   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 =  90.9330 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.411 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    :  47.32
      Log Koc:  1.675 

 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 = 0.963 (BCF = 9.175)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.703E+017  hours   (3.626E+016 days)
    Half-Life from Model Lake : 9.494E+018  hours   (3.956E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       3.26e-005       2.82         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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