ChemSpider 2D Image | 2-({8-[(3R)-3-Amino-1-piperidinyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}methyl)benzonitrile | C20H23N7O2

2-({8-[(3R)-3-Amino-1-piperidinyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}methyl)benzonitrile

  • Molecular FormulaC20H23N7O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290523

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-({8-[(3R)-3-Amino-1-piperidinyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}methyl)benzonitril [German] [ACD/IUPAC Name]
2-({8-[(3R)-3-Amino-1-piperidinyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}methyl)benzonitrile [ACD/IUPAC Name]
2-({8-[(3R)-3-Amino-1-pipéridinyl]-1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl}méthyl)benzonitrile [French] [ACD/IUPAC Name]
2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE
Benzonitrile, 2-[[8-[(3R)-3-amino-1-piperidinyl]-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl]methyl]- [ACD/Index Name]
2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}methyl)benzonitrile
2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl}methyl)benzonitrile
XIH

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  38.34
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -17.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8158
   Biowin2 (Non-Linear Model)     :   0.7217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0170  (months      )
   Biowin4 (Primary Survey Model) :   2.9702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3689
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0503
 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):  1.47E-010 Pa (1.1E-012 mm Hg)
  Log Koa (Koawin est  ): 19.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+004 
       Octanol/air (Koa) model:  1.16E+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 = 112.3946 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 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    :  655
      Log Koc:  2.816 

 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 = 0.813 (BCF = 6.5)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.466E+016  hours   (1.027E+015 days)
    Half-Life from Model Lake :  2.69E+017  hours   (1.121E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       5.98e-007       2.28         1000       
   Water     24              1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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