ChemSpider 2D Image | 2-Amino-3-(cyclohexylcarbamoyl)-1-isopropyl-8-methyl-5-oxo-1,5-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium | C22H28N5O2

2-Amino-3-(cyclohexylcarbamoyl)-1-isopropyl-8-methyl-5-oxo-1,5-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium

  • Molecular FormulaC22H28N5O2
  • Average mass394.490 Da
  • Monoisotopic mass394.223755 Da
  • ChemSpider ID5335447

  • Charge - Charge

More details:

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

2-Amino-3-(cyclohexylcarbamoyl)-1-isopropyl-8-methyl-5-oxo-1,5-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium [ACD/IUPAC Name]
2-Amino-3-(cyclohexylcarbamoyl)-1-isopropyl-8-methyl-5-oxo-1,5-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium [German] [ACD/IUPAC Name]
2-Amino-3-(cyclohexylcarbamoyl)-1-isopropyl-8-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-[(cyclohexylamino)carbonyl]-1,5-dihydro-8-methyl-1-(1-methylethyl)-5-oxo- [ACD/Index Name]

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

ZINC00794714 [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: 3
#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: 92 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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-010 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):  127.7
       log Kow used: 1.66 (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 :   4.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -15.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9784
   Biowin2 (Non-Linear Model)     :   0.8563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2228  (months      )
   Biowin4 (Primary Survey Model) :   3.4587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1680
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1717
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 17.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  6.35E+004 
   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 = 143.7395 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 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    :  4.62E+004
      Log Koc:  4.665 

 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 = 0.575 (BCF = 3.757)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.692E+014  hours   (1.122E+013 days)
    Half-Life from Model Lake : 2.937E+015  hours   (1.224E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       4.77e-007       1.7          1000       
   Water     31              1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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