ChemSpider 2D Image | 7-Chloro-8-(3-hydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0~5,10~]docosa-1(22),5,7,9,18,20-hexaene-19-carbonitrile | C20H22ClN5O5

7-Chloro-8-(3-hydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.05,10]docosa-1(22),5,7,9,18,20-hexaene-19-carbonitrile

  • Molecular FormulaC20H22ClN5O5
  • Average mass447.872 Da
  • Monoisotopic mass447.130951 Da
  • ChemSpider ID9468783

More details:

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

18-chloro-17-(3-hydroxypropoxy)-2-oxo-2,3,11,12,13,14-hexahydro-1H,10H-8,4-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecine-7-carbonitrile
1H-4,8-Nitrilo-10H-9,15,1,3,6-benzodioxatriazacycloheptadecine-7-carbonitrile, 18-chloro-2,3,11,12,13,14-hexahydro-17-(3-hydroxypropoxy)-2-oxo- [ACD/Index Name]
7-Chlor-8-(3-hydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.05,10]docosa-1(22),5,7,9,18,20-hexaen-19-carbonitril [German] [ACD/IUPAC Name]
7-Chloro-8-(3-hydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.05,10]docosa-1(22),5,7,9,18,20-hexaene-19-carbonitrile [ACD/IUPAC Name]
7-Chloro-8-(3-hydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tétraazatricyclo[16.3.1.05,10]docosa-1(22),5,7,9,18,20-hexaène-19-carbonitrile [French] [ACD/IUPAC Name]
7-chloro-8-(3-hydroxy-propoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetraaza-tricyclo[16.3.1.05,10]docosa-1(22),5(10),6,8,18,20-hexaene-19-carbonitrile
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373598/
Kinome_2915
macrocyclic inhibitor 16a

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

Density: 1.4±0.1 g/cm3
Boiling Point: 586.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 308.6±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 110.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 236.15
ACD/KOC (pH 5.5): 1739.07
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.92
ACD/KOC (pH 7.4): 1737.35
Polar Surface Area: 139 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 76.6±5.0 dyne/cm
Molar Volume: 310.6±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-018  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  0.008768
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.944E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -20.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2134
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9060  (months      )
   Biowin4 (Primary Survey Model) :   3.3318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4759
   Biowin6 (MITI Non-Linear Model):   0.0701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2922
 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):  4.28E-013 Pa (3.21E-015 mm Hg)
  Log Koa (Koawin est  ): 25.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E+006 
       Octanol/air (Koa) model:  3.76E+012 
   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 = 161.9022 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 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    :  288.9
      Log Koc:  2.461 

 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 = 2.138 (BCF = 137.5)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.29E+019  hours   (9.543E+017 days)
    Half-Life from Model Lake : 2.499E+020  hours   (1.041E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       1.35e-007       1.59         1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement