Found 153 results

Search term: MF = 'C_{25}H_{19}FN_{6}O_{2}'
ChemSpider 2D Image | (2E)-N-(4-Fluorobenzyl)-2-imino-5-oxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide | C25H19FN6O2

(2E)-N-(4-Fluorobenzyl)-2-imino-5-oxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

  • Molecular FormulaC25H19FN6O2
  • Average mass454.456 Da
  • Monoisotopic mass454.155365 Da
  • ChemSpider ID2996318

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(4-Fluorbenzyl)-2-imino-5-oxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
(2E)-N-(4-Fluorobenzyl)-2-imino-5-oxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [ACD/IUPAC Name]
(2E)-N-(4-Fluorobenzyl)-2-imino-5-oxo-1-(3-pyridinylméthyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide, N-[(4-fluorophenyl)methyl]-1,5-dihydro-2-imino-5-oxo-1-(3-pyridinylmethyl)-, (2E)- [ACD/Index Name]
2-Imino-10-oxo-1-pyridin-3-ylmethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid 4-fluoro-benzylamide

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

MLS000558481 [DBID]
SMR000148997 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 125.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 47.60
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.40
ACD/KOC (pH 7.4): 83.43
Polar Surface Area: 102 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 322.0±7.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-016  (Modified Grain method)
    Subcooled liquid VP: 1.98E-013 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):  3.416e+004
       log Kow used: -1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1423.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.573E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.64  (KowWin est)
  Log Kaw used:  -17.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0131
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4653  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8043
 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):  2.64E-011 Pa (1.98E-013 mm Hg)
  Log Koa (Koawin est  ): 16.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+005 
       Octanol/air (Koa) model:  4.3E+003 
   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 = 216.7444 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 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    :  6.55E+006
      Log Koc:  6.816 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.9E+016  hours   (1.625E+015 days)
    Half-Life from Model Lake : 4.255E+017  hours   (1.773E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.03e-006       1.13         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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