ChemSpider 2D Image | 8-(sec-Butylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C21H29N5O4

8-(sec-Butylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H29N5O4
  • Average mass415.486 Da
  • Monoisotopic mass415.221954 Da
  • ChemSpider ID2413507

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-methylphenoxy)propyl]-1,3-dimethyl-8-[(1-methylpropyl)amino]- [ACD/Index Name]
8-(sec-Butylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(sec-Butylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(sec-Butylamino)-7-[2-hydroxy-3-(4-méthylphénoxy)propyl]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(butan-2-ylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
850729-56-5 [RN]

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

BAS 12401020 [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: 626.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 332.5±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.64
ACD/KOC (pH 5.5): 1030.04
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.73
ACD/KOC (pH 7.4): 1030.88
Polar Surface Area: 100 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 320.7±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-018  (Modified Grain method)
    Subcooled liquid VP: 2.5E-015 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):  7.014
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.549E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -18.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6613
   Biowin2 (Non-Linear Model)     :   0.2984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1730  (months      )
   Biowin4 (Primary Survey Model) :   3.2779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2024
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4565
 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):  3.33E-013 Pa (2.5E-015 mm Hg)
  Log Koa (Koawin est  ): 21.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E+006 
       Octanol/air (Koa) model:  2.86E+008 
   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 = 106.8563 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 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    :  61.16
      Log Koc:  1.786 

 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 = 0.944 (BCF = 8.782)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.967E+016  hours   (2.486E+015 days)
    Half-Life from Model Lake :  6.51E+017  hours   (2.712E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       7.48e-005       2.4          1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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