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Search term: MF = 'C_{20}H_{21}N_{5}O_{2}'
ChemSpider 2D Image | MFCD03933607 | C20H21N5O2

MFCD03933607

  • Molecular FormulaC20H21N5O2
  • Average mass363.413 Da
  • Monoisotopic mass363.169525 Da
  • ChemSpider ID2516999

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-(1-naphthalenylmethyl)-8-(propylamino)- [ACD/Index Name]
3-Methyl-7-(1-naphthylmethyl)-8-(propylamino)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-7-(1-naphthylmethyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-7-(1-naphtylméthyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
476480-62-3 [RN]
MFCD03933607
3-methyl-7-(naphthalen-1-ylmethyl)-8-(propylamino)-1H-purine-2,6(3H,7H)-dione
3-methyl-7-(naphthalen-1-ylmethyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
3-methyl-7-(naphthalen-1-ylmethyl)-8-(propylamino)purine-2,6-dione
3-Methyl-7-naphthalen-1-ylmethyl-8-propylamino-3,7-dihydro-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05914575 [DBID]
ZINC01858352 [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: 1.691
    Molar Refractivity: 102.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 223.47
    ACD/KOC (pH 5.5): 1671.59
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 222.61
    ACD/KOC (pH 7.4): 1665.10
    Polar Surface Area: 79 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 268.9±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-016  (Modified Grain method)
    Subcooled liquid VP: 2.27E-013 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):  1.967
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.230E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -14.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3408
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4252
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2242
 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):  3.03E-011 Pa (2.27E-013 mm Hg)
  Log Koa (Koawin est  ): 18.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+004 
       Octanol/air (Koa) model:  3.41E+005 
   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 = 104.1645 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 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    :  2982
      Log Koc:  3.474 

 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 = 2.381 (BCF = 240.4)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.342E+012  hours   (2.642E+011 days)
    Half-Life from Model Lake : 6.918E+013  hours   (2.883E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0102          2.46         1000       
   Water     11.5            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  2.72            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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