ChemSpider 2D Image | (1R,2S,3R,4R)-3-[(5-Fluoro-2-{[3-methyl-4-(4-methyl-1-piperazinyl)phenyl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide | C24H30FN7O

(1R,2S,3R,4R)-3-[(5-Fluoro-2-{[3-methyl-4-(4-methyl-1-piperazinyl)phenyl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

  • Molecular FormulaC24H30FN7O
  • Average mass451.540 Da
  • Monoisotopic mass451.249573 Da
  • ChemSpider ID9758035

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3R,4R)-3-[(5-Fluor-2-{[3-methyl-4-(4-methyl-1-piperazinyl)phenyl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-en-2-carboxamid [German] [ACD/IUPAC Name]
(1R,2S,3R,4R)-3-[(5-Fluoro-2-{[3-methyl-4-(4-methyl-1-piperazinyl)phenyl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide [ACD/IUPAC Name]
(1R,2S,3R,4R)-3-[(5-Fluoro-2-{[3-méthyl-4-(4-méthyl-1-pipérazinyl)phényl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ène-2-carboxamide [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-ene-2-carboxamide, 3-[[5-fluoro-2-[[3-methyl-4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]amino]-, (1R,2S,3R,4R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 382.2±35.7 °C
Index of Refraction: 1.669
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 5.80
ACD/KOC (pH 7.4): 93.41
Polar Surface Area: 99 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 338.2±3.0 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-014  (Modified Grain method)
    Subcooled liquid VP: 2.21E-011 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):  22.91
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  841.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -19.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8906
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8858  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5539  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7367
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8595
 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):  2.95E-009 Pa (2.21E-011 mm Hg)
  Log Koa (Koawin est  ): 21.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+003 
       Octanol/air (Koa) model:  5.86E+008 
   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 = 430.9289 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.871 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 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    :  1.184E+005
      Log Koc:  5.073 

 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 = 0.926 (BCF = 8.432)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.425E+017  hours   (3.927E+016 days)
    Half-Life from Model Lake : 1.028E+019  hours   (4.284E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       4.07e-010       0.416        1000       
   Water     20.4            4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  0.0957          3.89e+004    0          
     Persistence Time: 3.32e+003 hr

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