ChemSpider 2D Image | Bulaquine | C21H27N3O3

Bulaquine

  • Molecular FormulaC21H27N3O3
  • Average mass369.457 Da
  • Monoisotopic mass369.205231 Da
  • ChemSpider ID8007176

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-[1-({4-[(6-Methoxy-8-chinolinyl)amino]pentyl}amino)ethyliden]dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3Z)-3-[1-({4-[(6-Méthoxy-8-quinoléinyl)amino]pentyl}amino)éthylidène]dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(3Z)-3-[1-({4-[(6-Methoxy-8-quinolinyl)amino]pentyl}amino)ethylidene]dihydro-2(3H)-furanone [ACD/IUPAC Name]
2(3H)-Furanone, dihydro-3-(1-((4-((6-methoxy-8-quinolinyl)amino)pentyl)amino)ethylidene)-
2(3H)-Furanone, dihydro-3-[1-[[4-[(6-methoxy-8-quinolinyl)amino]pentyl]amino]ethylidene]-, (3Z)- [ACD/Index Name]
79781-00-3 [RN]
Bulaquine [INN]
BULAQUINE, (R)-
BULAQUINE, (S)-
Dihydro-3-(1-((4-((6-methoxy-8-quinolyl)amino)pentyl)amino)ethylidene)-2(3H)-furanone.
More...

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

7927 [DBID]
TSQ6U39Q3G [DBID]
UNII:TSQ6U39Q3G [DBID]
8A762V1ZNF [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 616.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.8±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 74.10
ACD/KOC (pH 5.5): 597.36
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.02
ACD/KOC (pH 7.4): 1362.63
Polar Surface Area: 72 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 308.6±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-011  (Modified Grain method)
    Subcooled liquid VP: 6.26E-009 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):  75.87
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3919.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.935E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -14.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2069
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0416
 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):  8.35E-007 Pa (6.26E-009 mm Hg)
  Log Koa (Koawin est  ): 17.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59 
       Octanol/air (Koa) model:  1.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.8463 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.707 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.793E+005
      Log Koc:  5.253 

 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 = 1.826 (BCF = 67.02)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+013  hours   (7.443E+011 days)
    Half-Life from Model Lake : 1.949E+014  hours   (8.12E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       9.95e-008       0.652        1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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