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Search term: MF = 'C_{16}H_{19}N_{5}O_{3}'
ChemSpider 2D Image | MFCD03933771 | C16H19N5O3

MFCD03933771

  • Molecular FormulaC16H19N5O3
  • Average mass329.354 Da
  • Monoisotopic mass329.148804 Da
  • ChemSpider ID820159

More details:

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

476481-35-3 [RN]
MFCD03933771
6-hydroxy-7-(2-hydroxyethyl)-3-methyl-8-[(2-phenylethyl)amino]-3,7-dihydro-2H-purin-2-one
7-(2-HYDROXYETHYL)-3-ME-8-((2-PHENYLETHYL)AMINO)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
7-(2-hydroxyethyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
7-(2-Hydroxyethyl)-3-methyl-8-(phenethylamino)-1H-purine-2,6(3H,7H)-dione
7-(2-hydroxyethyl)-3-methyl-8-[(2-phenylethyl)amino]-1,3,7-trihydropurine-2,6-dione
7-(2-Hydroxy-ethyl)-3-methyl-8-phenethylamino-3,7-dihydro-purine-2,6-dione

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

BAS 06503018 [DBID]
ZINC00539938 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.687
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.07
    ACD/KOC (pH 5.5): 141.15
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.05
    ACD/KOC (pH 7.4): 140.64
    Polar Surface Area: 99 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 60.4±7.0 dyne/cm
    Molar Volume: 231.3±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-018  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  567.8
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  970.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.854E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -17.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6985
   Biowin2 (Non-Linear Model)     :   0.4797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1302
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3087
 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):  1.39E-013 Pa (1.04E-015 mm Hg)
  Log Koa (Koawin est  ): 18.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+007 
       Octanol/air (Koa) model:  2.09E+006 
   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 =  59.5452 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.156 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    :  14.67
      Log Koc:  1.167 

 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 = -0.303 (BCF = 0.4982)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.615E+016  hours   (6.728E+014 days)
    Half-Life from Model Lake : 1.762E+017  hours   (7.34E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00142         4.31         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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