ChemSpider 2D Image | MFCD03933553 | C20H21N5O3

MFCD03933553

  • Molecular FormulaC20H21N5O3
  • Average mass379.412 Da
  • Monoisotopic mass379.164429 Da
  • ChemSpider ID2404937

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-8-[(3-hydroxypropyl)amino]-3-methyl-7-(1-naphthalenylmethyl)- [ACD/Index Name]
476480-11-2 [RN]
8-[(3-Hydroxypropyl)amino]-3-methyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(3-Hydroxypropyl)amino]-3-methyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(3-Hydroxypropyl)amino]-3-méthyl-7-(1-naphtylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03933553
6-hydroxy-8-[(3-hydroxypropyl)amino]-3-methyl-7-(naphthalen-1-ylmethyl)-3,7-dihydro-2H-purin-2-one
8-((3-HO-PROPYL)AMINO)-3-ME-7-(1-NAPHTHYLMETHYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-((3-Hydroxypropyl)amino)-3-methyl-7-(naphthalen-1-ylmethyl)-1H-purine-2,6(3H,7H)-dione
8-(3-hydroxypropylamino)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
More...

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

BAS 05914502 [DBID]
ZINC01838666 [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: 1.707
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.96
    ACD/KOC (pH 5.5): 396.69
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.83
    ACD/KOC (pH 7.4): 395.06
    Polar Surface Area: 99 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 60.4±7.0 dyne/cm
    Molar Volume: 267.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-021  (Modified Grain method)
    Subcooled liquid VP: 5.28E-018 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):  27.99
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.977E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -18.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4919
   Biowin2 (Non-Linear Model)     :   0.0404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2627
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0141
 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):  7.04E-016 Pa (5.28E-018 mm Hg)
  Log Koa (Koawin est  ): 21.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E+009 
       Octanol/air (Koa) model:  3.24E+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 = 108.4223 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 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    :  166.3
      Log Koc:  2.221 

 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 = 0.603 (BCF = 4.008)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+017  hours   (7.402E+015 days)
    Half-Life from Model Lake : 1.938E+018  hours   (8.075E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.0189          2.37         1000       
   Water     16.8            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement