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ChemSpider 2D Image | 5-(3-Bromophenyl)-7-[6-(4-morpholinyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine | C22H19BrN6O

5-(3-Bromophenyl)-7-[6-(4-morpholinyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC22H19BrN6O
  • Average mass463.330 Da
  • Monoisotopic mass462.080353 Da
  • ChemSpider ID1897

More details:






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

214697-26-4 [RN]
5-(3-Bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido(2,3-d)pyrimidin-4-ylamine
5-(3-Bromophenyl)-7-[6-(4-morpholinyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
5-(3-Bromophényl)-7-[6-(4-morpholinyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
5-(3-Bromophenyl)-7-[6-(morpholin-4-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-4-amine
5-(3-Bromphenyl)-7-[6-(4-morpholinyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidin-4-amine, 5-(3-bromophenyl)-7-[6-(4-morpholinyl)-3-pyridinyl]- [ACD/Index Name]
[5-(3-bromophenyl)-7-(6-morpholino-3-pyridyl)pyrido[3,2-e]pyrimidin-4-yl]amine
4-Amino-5-(3-bromophenyl)-7-(6-morpholino-pyridin-3-yl)pyrido(2,3-d)pyrimidine
4-amino-5-(3-bromophenyl)-7-(6-morpholino-pyridin-3-yl)pyrido[2,3-d]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2P206WS5B3 [DBID]
abt-702 [DBID]
UNII:2P206WS5B3 [DBID]
UNII-2P206WS5B3 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2289
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2289
      no pictogram Axon Medchem 2289
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2289
      Warning Axon Medchem 2289

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

Density: 1.5±0.1 g/cm3
Boiling Point: 674.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 361.6±31.5 °C
Index of Refraction: 1.700
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 212.79
ACD/KOC (pH 5.5): 1609.70
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.86
ACD/KOC (pH 7.4): 1625.37
Polar Surface Area: 90 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 308.8±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.6391
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -20.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5243
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4267  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6009  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6212
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4717
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 24.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  9.42E+011 
   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 = 106.3291 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.506E+005
      Log Koc:  5.178 

 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 = 2.260 (BCF = 182.1)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.858E+019  hours   (1.191E+018 days)
    Half-Life from Model Lake : 3.118E+020  hours   (1.299E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       1.22e-011       2.41         1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.18            3.89e+004    0          
     Persistence Time: 7.97e+003 hr




                    

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