ChemSpider 2D Image | VEGFR2 KINASE INHIBITOR II | C17H15BrN2O

VEGFR2 KINASE INHIBITOR II

  • Molecular FormulaC17H15BrN2O
  • Average mass343.218 Da
  • Monoisotopic mass342.036774 Da
  • ChemSpider ID4486317

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-5-Brom-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylen)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-5-Bromo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-5-Bromo-3-(4,5,6,7-tétrahydro-1H-indol-2-ylméthylène)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3Z)-5-bromo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
288144-20-7 [RN]
2H-Indol-2-one, 5-bromo-1,3-dihydro-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylene]-, (3Z)- [ACD/Index Name]
VEGF Receptor 2 Kinase Inhibitor II
VEGFR 2 KINASE INHIBITOR II
VEGFR2 KINASE INHIBITOR II
(3Z)-5-bromo-1,3-dihydro-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylene]-2H-indol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9NPC24K8FA [DBID]
UNII:9NPC24K8FA [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 605.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.9±31.5 °C
Index of Refraction: 1.719
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1217.13
ACD/KOC (pH 5.5): 5624.41
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1217.16
ACD/KOC (pH 7.4): 5624.54
Polar Surface Area: 45 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 220.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-008 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):  2.919
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8575
   Biowin2 (Non-Linear Model)     :   0.0785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1245
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2458
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 15.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.0706 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.206 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.833401 E-17 cm3/molecule-sec
      Half-Life =     0.117 Days (at 7E11 mol/cm3)
      Half-Life =      2.797 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.877E+004
      Log Koc:  4.896 

 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 = 2.336 (BCF = 217)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.408E+009  hours   (3.504E+008 days)
    Half-Life from Model Lake : 9.173E+010  hours   (3.822E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.000102        0.685        1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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