ChemSpider 2D Image | AZ-23 | C17H19ClFN7O

AZ-23

  • Molecular FormulaC17H19ClFN7O
  • Average mass391.831 Da
  • Monoisotopic mass391.132355 Da
  • ChemSpider ID17255476

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,4-Pyrimidinediamine, 5-chloro-N2-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-N4-[3-(1-methylethoxy)-1H-pyrazol-5-yl]- [ACD/Index Name]
5-Chlor-N2-[(1S)-1-(5-fluor-2-pyridinyl)ethyl]-N4-(3-isopropoxy-1H-pyrazol-5-yl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-Chloro-N2-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-N4-(3-isopropoxy-1H-pyrazol-5-yl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-Chloro-N2-[(1S)-1-(5-fluoro-2-pyridinyl)éthyl]-N4-(3-isopropoxy-1H-pyrazol-5-yl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-chloro-N2-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-N4-(5-isopropoxy-2H-pyrazol-3-yl)pyrimidine-2,4-diamine
5-chloro-N2-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-N4-[3-(propan-2-yloxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
5-chloro-N2-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-N4-[5-(propan-2-yloxy)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
915720-21-7 [RN]
AZ-23
(S)-5-chloro-N2-(1-(5-fluoropyridin-2-yl)ethyl)-N4-(5-isopropoxy-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

009OMI967N [DBID]
PubChem Substance ID 329825761 [DBID]
UNII:009OMI967N [DBID]
UNII-009OMI967N [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 596.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.3±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.88
ACD/KOC (pH 5.5): 727.65
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.35
ACD/KOC (pH 7.4): 753.05
Polar Surface Area: 101 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 277.7±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-011  (Modified Grain method)
    Subcooled liquid VP: 6.54E-009 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):  26.88
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.264E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -15.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9216
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1775  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6018
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1514
 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):  8.72E-007 Pa (6.54E-009 mm Hg)
  Log Koa (Koawin est  ): 17.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44 
       Octanol/air (Koa) model:  1.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.3778 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.021E+004
      Log Koc:  4.009 

 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 = 1.200 (BCF = 15.84)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.522E+013  hours   (3.551E+012 days)
    Half-Life from Model Lake : 9.296E+014  hours   (3.874E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       8.14e-009       1.11         1000       
   Water     12.7            4.32e+003    1000       
   Soil      87.1            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.59e+003 hr

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