ChemSpider 2D Image | 7-hydroxy-2,3,4,5-tetrahydrobenzofuro[2,3-c]azepin-1-one | C12H11NO3

7-hydroxy-2,3,4,5-tetrahydrobenzofuro[2,3-c]azepin-1-one

  • Molecular FormulaC12H11NO3
  • Average mass217.221 Da
  • Monoisotopic mass217.073898 Da
  • ChemSpider ID660946

More details:

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

1H-Benzofuro[2,3-c]azepin-1-one, 2,3,4,5-tetrahydro-7-hydroxy- [ACD/Index Name]
2,3,4,5-Tetrahydro-7-hydroxy-1H-benzofuro[2,3-c]azepin-1-one
521937-07-5 [RN]
7-Hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c]azepin-1-on [German] [ACD/IUPAC Name]
7-Hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c]azepin-1-one [ACD/IUPAC Name]
7-Hydroxy-2,3,4,5-tétrahydro-1H-[1]benzofuro[2,3-c]azépin-1-one [French] [ACD/IUPAC Name]
7-hydroxy-2,3,4,5-tetrahydro-1H-benzofuro[2,3-c]azepin-1-one
7-hydroxy-2,3,4,5-tetrahydrobenzofuro[2,3-c]azepin-1-one
CID 755673 [Trade name]
MFCD03828155 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

cid-755673 [DBID]
CID755673 [DBID]
A3497/0148299 [DBID]
AC1LFLHI [DBID]
AGN-PC-0JVYLU [DBID]
CCRIS 4693 [DBID]
EU-0082605 [DBID]
MLS000043346 [DBID]
rn-18 [DBID]
SMR000019965 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      PKD inhibitor TargetMol T2458

    • Bio Activity:

      Apoptosis MedChem Express HY-12239
      Apoptosis TargetMol T2458
      Apoptosis; MedChem Express HY-12239
      CID755673 is a potent and selective cell-active small molecule inhibitor for PKD with an IC50 of 182 nM; exhibits selective PKD1 inhibition when compared with AKT, PLK1, CAK, CAMKII?, and PKC isoforms.; IC50 value: 182 nM [1]; Target: PKD; in vitro: In cell-based assays, CID755673 blocked phorbol ester-induced endogenous PKD1 activation in LNCaP cells in a concentration-dependent manner. MedChem Express HY-12239
      Enzymes Tocris Bioscience 3327
      Kinases Tocris Bioscience 3327
      PKD MedChem Express HY-12239
      PKD1/2/3 TargetMol T2458
      Protein Kinase D Tocris Bioscience 3327
      Selective protein kinase D (PKD) inhibitor (IC50 values are 0.182, 0.280, 0.227, >10, 15.3, 20.3, 40.5 and >50 ?M at PKD1, PKD2, PKD3, PKC, CAK, PLK1, CAMKII? and Akt respectively). Blocks PKD-mediate d protein transport and inhibits prostate cancer cell proliferation, migration and invasion in vitro. Tocris Bioscience 3327
      Selective protein kinase D (PKD) inhibitor (IC50 values are 0.182, 0.280, 0.227, >10, 15.3, 20.3, 40.5 and >50 ?M at PKD1, PKD2, PKD3, PKC, CAK, PLK1, CAMKII? and Akt respectively). Blocks PKD-mediated protein transport and inhibits prostate cancer cell proliferation, migration and invasion in vitro. Tocris Bioscience 3327
      Selective protein kinase D (PKD) inhibitor (IC50 values are 0.182, 0.280, 0.227, >10, 15.3, 20.3, 40.5 and >50 muM at PKD1, PKD2, PKD3, PKC, CAK, PLK1, CAMKIIalpha and Akt respectively). Blocks PKD-mediated protein transport and inhibits prostate cancer cell proliferation, migration and invasion in vitro. Tocris Bioscience 3327
      Selective protein kinase D inhibitor Tocris Bioscience 3327

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 275.4±26.8 °C
Index of Refraction: 1.643
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.25
ACD/KOC (pH 5.5): 171.09
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.01
ACD/KOC (pH 7.4): 166.60
Polar Surface Area: 62 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 161.9±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.78E-007 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):  2938
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.596E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -11.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0248
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2652
   Biowin6 (MITI Non-Linear Model):   0.1595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2992
 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):  3.71E-005 Pa (2.78E-007 mm Hg)
  Log Koa (Koawin est  ): 13.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0809 
       Octanol/air (Koa) model:  16.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.745 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.9088 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2644
      Log Koc:  3.422 

 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 = 0.800 (BCF = 6.307)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.714E+010  hours   (1.131E+009 days)
    Half-Life from Model Lake :  2.96E+011  hours   (1.233E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.52e-006       1.7          1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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