ChemSpider 2D Image | 2-[(2R)-2-Butanylamino]-3-(cyclopentylcarbamoyl)-10-methyl-5-oxo-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium | C22H28N5O2

2-[(2R)-2-Butanylamino]-3-(cyclopentylcarbamoyl)-10-methyl-5-oxo-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium

  • Molecular FormulaC22H28N5O2
  • Average mass394.490 Da
  • Monoisotopic mass394.223755 Da
  • ChemSpider ID5602229

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(2R)-2-Butanylamino]-3-(cyclopentylcarbamoyl)-10-methyl-5-oxo-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium [ACD/IUPAC Name]
2-[(2R)-2-Butanylamino]-3-(cyclopentylcarbamoyl)-10-methyl-5-oxo-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium [German] [ACD/IUPAC Name]
2-[(2R)-2-Butanylamino]-3-(cyclopentylcarbamoyl)-10-méthyl-5-oxo-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium [French] [ACD/IUPAC Name]
Dipyrido[1,2-a:2',3'-d]pyrimidin-6-ium, 3-[(cyclopentylamino)carbonyl]-5,11-dihydro-10-methyl-2-[[(1R)-1-methylpropyl]amino]-5-oxo- [ACD/Index Name]

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

ZINC04520323 [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: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#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: 87 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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-013  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  0.0003801
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  418.01 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -19.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2025
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7142  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5185
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1395
 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):  8.71E-009 Pa (6.53E-011 mm Hg)
  Log Koa (Koawin est  ): 25.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  345 
       Octanol/air (Koa) model:  2.25E+013 
   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 =  74.8974 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 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    :  8514
      Log Koc:  3.930 

 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 = 4.557 (BCF = 3.603e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.46E+017  hours   (2.692E+016 days)
    Half-Life from Model Lake : 7.048E+018  hours   (2.937E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       4.08e-011       3.43         1000       
   Water     0.693           4.32e+003    1000       
   Soil      54              8.64e+003    1000       
   Sediment  45.3            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

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