ChemSpider 2D Image | BRD7389 | C24H18N2O2

BRD7389

  • Molecular FormulaC24H18N2O2
  • Average mass366.412 Da
  • Monoisotopic mass366.136841 Da
  • ChemSpider ID921329

More details:

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

1-[(2-Phenylethyl)amino]-3H-naphtho[1,2,3-de]chinolin-2,7-dion [German] [ACD/IUPAC Name]
1-[(2-Phenylethyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione [ACD/IUPAC Name]
1-[(2-Phényléthyl)amino]-3H-naphto[1,2,3-de]quinoléine-2,7-dione [French] [ACD/IUPAC Name]
376382-11-5 [RN]
3H-Naphtho[1,2,3-de]quinoline-2,7-dione, 1-[(2-phenylethyl)amino]- [ACD/Index Name]
BRD 7389
BRD7389
LSM-4550
[376382-11-5] [RN]
1-(phenethylamino)-3H-naphtho[1,2,3-de]quinoline-2,7-dione
More...

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

BAS 05532738 [DBID]
ChemDiv3_007227 [DBID]
ZINC00794937 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 4037
      Kinases Tocris Bioscience 4037
      Ribosomal S6 kinase (RSK) inhibitor (IC50 values are 1.2, 1.5 and 2.4 ?M for RSK3, RSK1 and RSK2 respectively). Upregulates insulin expression in terminally differentiated pancreatic ?-cells. Tocris Bioscience 4037
      Ribosomal S6 kinase (RSK) inhibitor (IC50 values are 1.2, 1.5 and 2.4 muM for RSK3, RSK1 and RSK2 respectively). Upregulates insulin expression in terminally differentiated pancreatic alpha-cells. Tocris Bioscience 4037
      Ribosomal S6 kinase inhibitor Tocris Bioscience 4037
      RSK Tocris Bioscience 4037

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

Density: 1.4±0.1 g/cm3
Boiling Point: 655.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 232.6±31.7 °C
Index of Refraction: 1.719
Molar Refractivity: 106.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 382.78
ACD/KOC (pH 5.5): 2457.31
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.83
ACD/KOC (pH 7.4): 2457.64
Polar Surface Area: 58 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 270.8±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-010 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):  0.3842
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.541 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.518E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -14.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1267
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0080
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9692
 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-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 18.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  3.97E+005 
   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 = 121.3534 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  6.972E+004
      Log Koc:  4.843 

 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 = 1.163 (BCF = 14.55)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+013  hours   (9.55E+011 days)
    Half-Life from Model Lake :   2.5E+014  hours   (1.042E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       4.74e-006       0.72         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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