ChemSpider 2D Image | CP-293019 | C19H22F2N4O

CP-293019

  • Molecular FormulaC19H22F2N4O
  • Average mass360.401 Da
  • Monoisotopic mass360.176178 Da
  • ChemSpider ID7996010

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7R,9aS)-7-[(4-Fluorophenoxy)methyl]-2-(5-fluoro-2-pyrimidinyl)octahydro-2H-pyrido[1,2-a]pyrazine [ACD/IUPAC Name]
(7R,9aS)-7-[(4-Fluorophénoxy)méthyl]-2-(5-fluoro-2-pyrimidinyl)octahydro-2H-pyrido[1,2-a]pyrazine [French] [ACD/IUPAC Name]
(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)octahydro-2H-pyrido[1,2-a]pyrazine
(7R,9aS)-7-[(4-Fluorphenoxy)methyl]-2-(5-fluor-2-pyrimidinyl)octahydro-2H-pyrido[1,2-a]pyrazin [German] [ACD/IUPAC Name]
2H-Pyrido[1,2-a]pyrazine, 7-[(4-fluorophenoxy)methyl]-2-(5-fluoro-2-pyrimidinyl)octahydro-, (7R,9aS)- [ACD/Index Name]
CP-293019
(7R,9aS)-7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-pyrimidin-2-yl)-octahydro-pyrido[1,2-a]pyrazine
(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
179089-90-8 [RN]
7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-pyrimidin-2-yl)-octahydro-pyrido[1,2-a]pyrazine (CP-293019)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 511.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 94.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 33.99
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 150.56
ACD/KOC (pH 7.4): 1084.92
Polar Surface Area: 41 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 274.8±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-006 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):  25.17
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.120E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -7.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3226
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0211  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8558  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0578
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3234
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 11.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8687 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.26E+004
      Log Koc:  4.354 

 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 = 2.308 (BCF = 203.2)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.88E+006  hours   (1.2E+005 days)
    Half-Life from Model Lake : 3.141E+007  hours   (1.309E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00102         2.47         1000       
   Water     4.25            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.43            3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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