ChemSpider 2D Image | F-15,599 | C19H21ClF2N4O

F-15,599

  • Molecular FormulaC19H21ClF2N4O
  • Average mass394.846 Da
  • Monoisotopic mass394.137207 Da
  • ChemSpider ID9916065

More details:






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

(3-Chlor-4-fluorphenyl)[4-fluor-4-({[(5-methyl-2-pyrimidinyl)methyl]amino}methyl)-1-piperidinyl]methanon [German] [ACD/IUPAC Name]
(3-Chloro-4-fluorophenyl)[4-fluoro-4-({[(5-methyl-2-pyrimidinyl)methyl]amino}methyl)-1-piperidinyl]methanone [ACD/IUPAC Name]
(3-Chloro-4-fluorophényl)[4-fluoro-4-({[(5-méthyl-2-pyrimidinyl)méthyl]amino}méthyl)-1-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
(3-chloro-4-fluorophenyl)[4-fluoro-4-({[(5-methylpyrimidin-2-yl)methyl]amino}methyl)piperidin-1-yl]methanone
3-chloro-4-fluorophenyl-(4-fluoro-4-(((5-methylpyrimidin-2-ylmethyl)amino)methyl)piperidin-1-yl)methanone
F-15,599 [Wiki]
Methanone, (3-chloro-4-fluorophenyl)[4-fluoro-4-[[[(5-methyl-2-pyrimidinyl)methyl]amino]methyl]-1-piperidinyl]- [ACD/Index Name]
NLX-101
3-chloro-4-fluorophenyl-(4-fluoro-4-{[(5-methylpyrimidin-2-ylmethyl)-amino]-methyl}-piperidin-1-yl)-methanone
635323-95-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 534.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.2±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 13.36
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 23.36
ACD/KOC (pH 7.4): 302.19
Polar Surface Area: 58 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 295.6±5.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.55E-008 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):  53.45
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  791.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -13.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1981
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3963  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1529  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0389
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6013
 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):  1.27E-005 Pa (9.55E-008 mm Hg)
  Log Koa (Koawin est  ): 16.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  2.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6080 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.308E+004
      Log Koc:  4.800 

 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 = 0.914 (BCF = 8.202)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.246E+012  hours   (1.769E+011 days)
    Half-Life from Model Lake : 4.632E+013  hours   (1.93E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.52e-008       5.63         1000       
   Water     20.7            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 3.29e+003 hr




                    

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