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Search term: RMGWMIMBURTBAI (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 7-(3-Methoxybenzyl)-1,3-dimethyl-8-[(3-pyridinylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione | C21H22N6O3

7-(3-Methoxybenzyl)-1,3-dimethyl-8-[(3-pyridinylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H22N6O3
  • Average mass406.438 Da
  • Monoisotopic mass406.175354 Da
  • ChemSpider ID2985612

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-[(3-pyridinylmethyl)amino]- [ACD/Index Name]
7-(3-Methoxybenzyl)-1,3-dimethyl-8-[(3-pyridinylmethyl)amino]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(3-Methoxybenzyl)-1,3-dimethyl-8-[(3-pyridinylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(3-Méthoxybenzyl)-1,3-diméthyl-8-[(3-pyridinylméthyl)amino]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(3-Methoxybenzyl)-1,3-dimethyl-8-[(pyridin-3-ylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
300586-55-4 [RN]
7-(3-Methoxy-benzyl)-1,3-dimethyl-8-[(pyridin-3-ylmethyl)-amino]-3,7-dihydro-purine-2,6-dione
7-[(3-METHOXYPHENYL)METHYL]-1,3-DIMETHYL-8-(PYRIDIN-3-YLMETHYLAMINO)PURINE-2,6-DIONE
7-m-anisyl-1,3-dimethyl-8-(3-pyridylmethylamino)xanthine
C21H22N6O3

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

MLS000554813 [DBID]
SMR000146930 [DBID]
ZINC02258846 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 665.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.4±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 74.28
ACD/KOC (pH 5.5): 725.77
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.15
ACD/KOC (pH 7.4): 851.47
Polar Surface Area: 93 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 301.3±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-015  (Modified Grain method)
    Subcooled liquid VP: 1.77E-012 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):  543.9
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.094E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -18.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2976
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8937  (months      )
   Biowin4 (Primary Survey Model) :   3.2113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5374
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3605
 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):  2.36E-010 Pa (1.77E-012 mm Hg)
  Log Koa (Koawin est  ): 20.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+004 
       Octanol/air (Koa) model:  9.59E+007 
   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 = 102.9187 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 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    :  2807
      Log Koc:  3.448 

 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 = 1.113 (BCF = 12.97)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.431E+016  hours   (3.513E+015 days)
    Half-Life from Model Lake : 9.198E+017  hours   (3.832E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       9.04e-008       2.49         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

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