ChemSpider 2D Image | MFCD02982306 | C20H27N5O2

MFCD02982306

  • Molecular FormulaC20H27N5O2
  • Average mass369.461 Da
  • Monoisotopic mass369.216461 Da
  • ChemSpider ID2398177

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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[(1-methylpropyl)amino]-7-(3-phenylpropyl)- [ACD/Index Name]
8-(sec-Butylamino)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(sec-Butylamino)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(sec-Butylamino)-1,3-diméthyl-7-(3-phénylpropyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02982306
376623-96-0 [RN]
8-(butan-2-ylamino)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
8-(butan-2-ylamino)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
8-(SEC-BUTYLAMINO)-1,3-DIMETHYL-7-(3-PH-PROPYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-[(butan-2-yl)amino]-1,3-dimethyl-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03182744 [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: 545.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.7±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 725.77
    ACD/KOC (pH 5.5): 3883.00
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 726.88
    ACD/KOC (pH 7.4): 3888.97
    Polar Surface Area: 70 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 301.8±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-013  (Modified Grain method)
    Subcooled liquid VP: 7.69E-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):  0.7681
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -12.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5207
   Biowin2 (Non-Linear Model)     :   0.1457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1949  (months      )
   Biowin4 (Primary Survey Model) :   3.1427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4601
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2287
 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):  1.03E-008 Pa (7.69E-011 mm Hg)
  Log Koa (Koawin est  ): 16.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  293 
       Octanol/air (Koa) model:  1.79E+004 
   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 =  70.3460 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.825 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    :  1837
      Log Koc:  3.264 

 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 = 2.716 (BCF = 519.8)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+011  hours   (5.075E+009 days)
    Half-Life from Model Lake : 1.329E+012  hours   (5.536E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000834        3.65         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.73            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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