ChemSpider 2D Image | 1-(2-Naphthyl)-2-propen-1-one | C13H10O

1-(2-Naphthyl)-2-propen-1-one

  • Molecular FormulaC13H10O
  • Average mass182.218 Da
  • Monoisotopic mass182.073166 Da
  • ChemSpider ID3667

More details:

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

1-(2-Naphthalenyl)-2-propen-1-one
1-(2-Naphthyl)-2-propen-1-on [German] [ACD/IUPAC Name]
1-(2-Naphthyl)-2-propen-1-one [ACD/IUPAC Name]
1-(2-naphthyl)prop-2-en-1-one
1-(2-Naphtyl)-2-propén-1-one [French] [ACD/IUPAC Name]
1-(naphthalen-2-yl)prop-2-en-1-one
2-Propen-1-one, 1-(2-naphthalenyl)- [ACD/Index Name]
4452-06-6 [RN]
[4452-06-6] [RN]
1-naphthalen-2-ylprop-2-en-1-one
More...

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

ZM 449829 [DBID]
06.06.4452 [DBID]
4452-6-6 [DBID]
nchembio.2007.59-comp12 [DBID]
ZM-449829 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of AstraZeneca Ltd. Tocris Bioscience 1366

    • Bio Activity:

      Enzymes Tocris Bioscience 1366
      JAK Kinase Tocris Bioscience 1366
      Kinases Tocris Bioscience 1366
      Potent, selective inhibitor of Janus tyrosine kinase 3 (JAK3) which binds competitively to the JAK3 ATP site. pIC50 values are 6.8, 5.0, 4.7, and < 5.0 for JAK3, EGFR, JAK1 and CDK4 respectively. Inhi bits STAT-5 phosphorylation and T cell proliferation. Tocris Bioscience 1366
      Potent, selective inhibitor of Janus tyrosine kinase 3 (JAK3) which binds competitively to the JAK3 ATP site. pIC50 values are 6.8, 5.0, 4.7, and < 5.0 for JAK3, EGFR, JAK1 and CDK4 respectively. Inhibits STAT-5 phosphorylation and T cell proliferation. Tocris Bioscience 1366
      Potent, selective JAK3 inhibitor Tocris Bioscience 1366

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 319.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 137.5±15.3 °C
Index of Refraction: 1.619
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.81
ACD/KOC (pH 5.5): 1095.45
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.81
ACD/KOC (pH 7.4): 1095.45
Polar Surface Area: 17 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 166.7±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000367  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  98.52
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.931E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -4.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6676
   Biowin2 (Non-Linear Model)     :   0.4920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7740  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3639
   Biowin6 (MITI Non-Linear Model):   0.2739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4444
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 7.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  1.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.0015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8954 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.442 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  991.2
      Log Koc:  2.996 

 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 = 0.927 (BCF = 8.459)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1566  hours   (65.27 days)
    Half-Life from Model Lake :  1.72E+004  hours   (716.7 days)

 Removal In Wastewater Treatment:
    Total removal:               7.82  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.712           8.41         1000       
   Water     24.3            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.595           3.24e+003    0          
     Persistence Time: 479 hr

Click to predict properties on the Chemicalize site


Advertisement