ChemSpider 2D Image | 7-Ethoxy-N~3~-(2-furylmethyl)-3,9-acridinediamine | C20H19N3O2

7-Ethoxy-N3-(2-furylmethyl)-3,9-acridinediamine

  • Molecular FormulaC20H19N3O2
  • Average mass333.384 Da
  • Monoisotopic mass333.147736 Da
  • ChemSpider ID2387707

More details:

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

3,9-Acridinediamine, 7-ethoxy-N3-(2-furanylmethyl)- [ACD/Index Name]
7-Ethoxy-N3-(2-furylmethyl)-3,9-acridindiamin [German] [ACD/IUPAC Name]
7-Ethoxy-N3-(2-furylmethyl)-3,9-acridinediamine [ACD/IUPAC Name]
7-Éthoxy-N3-(2-furylméthyl)-3,9-acridinediamine [French] [ACD/IUPAC Name]
7-Ethoxy-N3-(2-furylmethyl)acridine-3,9-diamine
[332922-63-1] [RN]
3,9-Acridinediamine, 7-ethoxy-N3-(2-furanylmethyl)-
332922-63-1 [RN]
7-ETHOXY-3-N-(FURAN-2-YLMETHYL)ACRIDINE-3,9-DIAMINE
7-Ethoxy-N*3*-furan-2-ylmethyl-acridine-3,9-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01862286 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 5570
      Kinases Tocris Bioscience 5570
      Lysine deficient protein kinase (WNK) signaling inhibitor Tocris Bioscience 5570
      Lysine deficient protein kinase (WNK) signaling inhibitor (IC50 = 16 ?M). Inhibits binding of WNK1 and WNK4 to SPAK and phosphorylation of downstream transporters, NKCC1 and NCC, in mouse vascular smooth muscle and distal convoluted tubule cell cultures exposed to hypotonic shock, respectively. Tocris Bioscience 5570
      Lysine deficient protein kinase (WNK) signaling inhibitor (IC50 = 16 muM). Inhibits binding of WNK1 and WNK4 to SPAK and phosphorylation of downstream transporters, NKCC1 and NCC, in mouse vascular smooth muscle and distal convoluted tubule cell cultures exposed to hypotonic shock, respectively. Tocris Bioscience 5570
      Other Kinases Tocris Bioscience 5570

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.6±28.7 °C
Index of Refraction: 1.726
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.64
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.98
Polar Surface Area: 73 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 256.6±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.7837
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.284E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -14.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2532
   Biowin2 (Non-Linear Model)     :   0.0359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1344  (months      )
   Biowin4 (Primary Survey Model) :   3.2271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3318
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4613
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 17.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  1.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.4960 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.410 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.318E+006
      Log Koc:  6.365 

 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 = 1.904 (BCF = 80.11)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.137E+012  hours   (3.807E+011 days)
    Half-Life from Model Lake : 9.968E+013  hours   (4.153E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       4.45e-008       0.814        1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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