Found 2125 results

Search term: MF = 'C_{10}H_{8}ClNO_{3}'
ChemSpider 2D Image | JLK 6 | C10H8ClNO3

JLK 6

  • Molecular FormulaC10H8ClNO3
  • Average mass225.628 Da
  • Monoisotopic mass225.019272 Da
  • ChemSpider ID3671

More details:

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

1H-2-Benzopyran-1-one, 7-amino-4-chloro-3-methoxy- [ACD/Index Name]
62252-26-0 [RN]
7-Amino-4-chlor-3-methoxy-1H-isochromen-1-on [German] [ACD/IUPAC Name]
7-Amino-4-chloro-3-methoxy-1H-isochromen-1-one [ACD/IUPAC Name]
7-Amino-4-chloro-3-méthoxy-1H-isochromén-1-one [French] [ACD/IUPAC Name]
7-amino-4-chloro-3-methoxy-2-benzopyran-1-one
7-amino-4-chloro-3-methoxy-isocoumarin
JCP251
JLK 6
[62252-26-0] [RN]
More...

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

AIDS184180 [DBID]
AIDS-184180 [DBID]
CHEMBL149518 [DBID]
SCHEMBL3056620 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 2677
      Gamma-Secretase Tocris Bioscience 2677
      Inhibitor of ?-secretase that selectively inhibits ?APP cleavage without affecting other ?-secretase-mediated pathways. Prevents recovery of A?40 and A?42 from HEK293 cell overexpressing wild-type or Swedish-mutated ?APP (IC50 ~ 30 ?M) but displays no effect on Notch cleavage and Notch-mediated intracellular signaling. Displays no activity on BACE1, BACE2, ?-secretase, the proteosome or GSK3?. Tocris Bioscience 2677
      Inhibitor of ?-secretase that selectively inhibits ?APP cleavage without affecting other ?-secretase-mediated pathways. Prevents recovery of A?40 and A?42 from HEK293 cell overexpressing wild-type or Swedish-mutated ?APP (IC50 ~ 30 ?M) but displays no effect on Notch cleavage and Notch-mediated intracellular signaling. Displays no activity on BACE1, BACE2, ?-secretase, the proteosome or GSK3?. Tocris Bioscience 2677
      Inhibitor of ?-secretase-mediated ?APP processing Tocris Bioscience 2677
      Inhibitor of gamma-secretase that selectively inhibits betaAPP cleavage without affecting other gamma-secretase-mediated pathways. Prevents recovery of Abeta40 and Abeta42 from HEK293 cell overexpressing wild-type or Swedish-mutated betaAPP (IC50 ~ 30 muM) but displays no effect on Notch cleavage and Notch-mediated intracellular signaling. Displays no activity on BACE1, BACE2, alpha-secretase, the proteosome or GSK3beta. Tocris Bioscience 2677
      Inhibitor of gamma-secretase-mediated betaAPP processing Tocris Bioscience 2677
      Proteases Tocris Bioscience 2677

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

Density: 1.5±0.1 g/cm3
Boiling Point: 456.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.7±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 54.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.93
ACD/KOC (pH 5.5): 192.76
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.93
ACD/KOC (pH 7.4): 192.82
Polar Surface Area: 62 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 154.2±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-006  (Modified Grain method)
    Subcooled liquid VP: 2.56E-005 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):  4387
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -7.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1218
   Biowin2 (Non-Linear Model)     :   0.0354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2546
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0923
 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):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 8.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  5.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  0.00441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5875 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.928 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.603600 E-17 cm3/molecule-sec
      Half-Life =     0.318 Days (at 7E11 mol/cm3)
      Half-Life =      7.632 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.080 (BCF = 1.201)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.923E+005  hours   (3.301E+004 days)
    Half-Life from Model Lake : 8.643E+006  hours   (3.601E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0138          2.56         1000       
   Water     41.1            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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