ChemSpider 2D Image | 8-[(1R,2S,4S)-Bicyclo[2.2.1]hept-2-yl]-2-({4-[4-(3-hydroxypropyl)-1-piperidinyl]phenyl}amino)pyrido[2,3-d]pyrimidin-7(8H)-one | C28H35N5O2

8-[(1R,2S,4S)-Bicyclo[2.2.1]hept-2-yl]-2-({4-[4-(3-hydroxypropyl)-1-piperidinyl]phenyl}amino)pyrido[2,3-d]pyrimidin-7(8H)-one

  • Molecular FormulaC28H35N5O2
  • Average mass473.610 Da
  • Monoisotopic mass473.279083 Da
  • ChemSpider ID8799682
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

8-[(1R,2S,4S)-Bicyclo[2.2.1]hept-2-yl]-2-({4-[4-(3-hydroxypropyl)-1-piperidinyl]phenyl}amino)pyrido[2,3-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
8-[(1R,2S,4S)-Bicyclo[2.2.1]hept-2-yl]-2-({4-[4-(3-hydroxypropyl)-1-piperidinyl]phenyl}amino)pyrido[2,3-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
8-[(1R,2S,4S)-Bicyclo[2.2.1]hept-2-yl]-2-({4-[4-(3-hydroxypropyl)-1-pipéridinyl]phényl}amino)pyrido[2,3-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidin-7(8H)-one, 8-[(1R,2S,4S)-bicyclo[2.2.1]hept-2-yl]-2-[[4-[4-(3-hydroxypropyl)-1-piperidinyl]phenyl]amino]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 686.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 369.1±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 111.29
ACD/KOC (pH 5.5): 728.95
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 347.08
ACD/KOC (pH 7.4): 2273.47
Polar Surface Area: 82 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 372.3±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-018  (Modified Grain method)
    Subcooled liquid VP: 2.56E-015 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):  0.005731
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -15.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4519
   Biowin2 (Non-Linear Model)     :   0.0173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8685  (months      )
   Biowin4 (Primary Survey Model) :   3.1029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2423
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3002
 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):  3.41E-013 Pa (2.56E-015 mm Hg)
  Log Koa (Koawin est  ): 21.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E+006 
       Octanol/air (Koa) model:  1.17E+009 
   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 = 260.0219 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.617 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  4.095E+004
      Log Koc:  4.612 

 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 = 3.397 (BCF = 2497)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+014  hours   (6.995E+012 days)
    Half-Life from Model Lake : 1.831E+015  hours   (7.631E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.00588         0.918        1000       
   Water     2.32            1.44e+003    1000       
   Soil      40.9            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 4.56e+003 hr




                    

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