ChemSpider 2D Image | 2-[(4-Fluorophenyl)amino]-N-methyl-N-[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2-oxoethanaminium | C19H20FN4O2

2-[(4-Fluorophenyl)amino]-N-methyl-N-[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2-oxoethanaminium

  • Molecular FormulaC19H20FN4O2
  • Average mass355.386 Da
  • Monoisotopic mass355.156494 Da
  • ChemSpider ID6666631

  • Charge - Charge

More details:

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

2-[(4-Fluorophenyl)amino]-N-methyl-N-[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2-oxoethanaminium [ACD/IUPAC Name]
2-[(4-Fluorophényl)amino]-N-méthyl-N-[(7-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)méthyl]-2-oxoéthanaminium [French] [ACD/IUPAC Name]
2-[(4-Fluorphenyl)amino]-N-methyl-N-[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2-oxoethanaminium [German] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidine-2-methanaminium, N-[2-[(4-fluorophenyl)amino]-2-oxoethyl]-N,7-dimethyl-4-oxo- [ACD/Index Name]

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

ZINC07267572 [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: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.97
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.00
ACD/KOC (pH 7.4): 134.10
Polar Surface Area: 66 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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  439.7
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1908.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.731E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -12.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0161
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6459  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0009
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1575
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 13.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  21.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.0417 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.575E+004
      Log Koc:  4.197 

 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 = 0.312 (BCF = 2.051)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.954E+011  hours   (8.143E+009 days)
    Half-Life from Model Lake : 2.132E+012  hours   (8.883E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.1e-005        0.901        1000       
   Water     41.8            4.32e+003    1000       
   Soil      58.1            8.64e+003    1000       
   Sediment  0.0997          3.89e+004    0          
     Persistence Time: 1.88e+003 hr

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