ChemSpider 2D Image | MFCD03011155 | C20H27N5O2

MFCD03011155

  • Molecular FormulaC20H27N5O2
  • Average mass369.461 Da
  • Monoisotopic mass369.216461 Da
  • ChemSpider ID856179

More details:

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

1H-Purine-2,6-dione, 8-(diethylamino)-3,7-dihydro-1,3-dimethyl-7-(3-phenylpropyl)- [ACD/Index Name]
8-(Diethylamino)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Diethylamino)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Diéthylamino)-1,3-diméthyl-7-(3-phénylpropyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-Diethylamino-1,3-dimethyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
MFCD03011155
370575-00-1 [RN]
8-(diethylamino)-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
8-(diethylamino)-1,3-dimethyl-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-(diethylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

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

BAS 03819163 [DBID]
EU-0012163 [DBID]
ZINC00638285 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 541.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.0±32.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 106.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 457.78
    ACD/KOC (pH 5.5): 2791.68
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 458.66
    ACD/KOC (pH 7.4): 2797.01
    Polar Surface Area: 62 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 307.9±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-013  (Modified Grain method)
    Subcooled liquid VP: 9.44E-011 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):  0.5952
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.238E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5492
   Biowin2 (Non-Linear Model)     :   0.1106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0750  (months      )
   Biowin4 (Primary Survey Model) :   2.9630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2872
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8339
 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):  1.26E-008 Pa (9.44E-011 mm Hg)
  Log Koa (Koawin est  ): 15.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  238 
       Octanol/air (Koa) model:  1.56E+003 
   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 =  64.3779 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.994 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    :  1476
      Log Koc:  3.169 

 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 = 2.816 (BCF = 654.1)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.87E+009  hours   (3.279E+008 days)
    Half-Life from Model Lake : 8.585E+010  hours   (3.577E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.00908         3.99         1000       
   Water     7.89            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  9.16            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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