ChemSpider 2D Image | 2-Amino-3-(cyclopentylcarbamoyl)-1-(2-methoxyethyl)-10-methyl-5-oxo-1,5-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium | C21H26N5O3

2-Amino-3-(cyclopentylcarbamoyl)-1-(2-methoxyethyl)-10-methyl-5-oxo-1,5-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium

  • Molecular FormulaC21H26N5O3
  • Average mass396.462 Da
  • Monoisotopic mass396.203003 Da
  • ChemSpider ID1449511

  • Charge - Charge

More details:

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

2-Amino-3-(cyclopentylcarbamoyl)-1-(2-methoxyethyl)-10-methyl-5-oxo-1,5-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium [ACD/IUPAC Name]
2-Amino-3-(cyclopentylcarbamoyl)-1-(2-methoxyethyl)-10-methyl-5-oxo-1,5-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium [German] [ACD/IUPAC Name]
2-Amino-3-(cyclopentylcarbamoyl)-1-(2-méthoxyéthyl)-10-méthyl-5-oxo-1,5-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium [French] [ACD/IUPAC Name]
Dipyrido[1,2-a:2',3'-d]pyrimidin-6-ium, 2-amino-3-[(cyclopentylamino)carbonyl]-1,5-dihydro-1-(2-methoxyethyl)-10-methyl-5-oxo- [ACD/Index Name]

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

ZINC02245129 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 101 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-013  (Modified Grain method)
    Subcooled liquid VP: 8.12E-011 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):  163.6
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.270E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -17.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6301
   Biowin2 (Non-Linear Model)     :   0.1581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2097  (months      )
   Biowin4 (Primary Survey Model) :   3.4462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0431
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0115
 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):  1.08E-008 Pa (8.12E-011 mm Hg)
  Log Koa (Koawin est  ): 17.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  277 
       Octanol/air (Koa) model:  2E+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 = 155.8221 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   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    :  2999
      Log Koc:  3.477 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.062E+016  hours   (1.692E+015 days)
    Half-Life from Model Lake : 4.431E+017  hours   (1.846E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.41e-009       1.57         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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