ChemSpider 2D Image | 1-[2-(5-Nitro-quinolin-8-ylamino)-ethylamino]-propan-2-ol | C14H18N4O3

1-[2-(5-Nitro-quinolin-8-ylamino)-ethylamino]-propan-2-ol

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID2142400

More details:






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

1-({2-[(5-Nitro-8-chinolinyl)amino]ethyl}amino)-2-propanol [German] [ACD/IUPAC Name]
1-({2-[(5-Nitro-8-quinoléinyl)amino]éthyl}amino)-2-propanol [French] [ACD/IUPAC Name]
1-({2-[(5-Nitro-8-quinolinyl)amino]ethyl}amino)-2-propanol [ACD/IUPAC Name]
1-({2-[(5-nitroquinolin-8-yl)amino]ethyl}amino)propan-2-ol
1-[2-(5-Nitro-quinolin-8-ylamino)-ethylamino]-propan-2-ol
2-Propanol, 1-[[2-[(5-nitro-8-quinolinyl)amino]ethyl]amino]- [ACD/Index Name]
1-[2-[(5-nitroquinolin-8-yl)amino]ethylamino]propan-2-ol
321531-33-3 [RN]

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

BAS 00804221 [DBID]
EU-0070259 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 546.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 284.0±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 82.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): -0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.05
    ACD/KOC (pH 7.4): 17.15
    Polar Surface Area: 103 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 220.8±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) =  1.90
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  452.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  190.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.36E-011  (Modified Grain method)
        Subcooled liquid VP: 5.08E-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):  3406
           log Kow used: 1.90 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.7637e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.07E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.050E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.90  (KowWin est)
      Log Kaw used:  -17.779  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.679
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3831
       Biowin2 (Non-Linear Model)     :   0.0355
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4375  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3848  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1634
       Biowin6 (MITI Non-Linear Model):   0.0010
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0097
     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):  6.77E-007 Pa (5.08E-009 mm Hg)
      Log Koa (Koawin est  ): 19.679
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.43 
           Octanol/air (Koa) model:  1.17E+007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 110.9684 E-12 cm3/molecule-sec
          Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.157 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2924
          Log Koc:  3.466 
    
     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 = 0.112 (BCF = 1.293)
           log Kow used: 1.90 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.451E+016  hours   (1.021E+015 days)
        Half-Life from Model Lake : 2.674E+017  hours   (1.114E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.16  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.07  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       9.04e-011       2.31         1000       
       Water     24.9            900          1000       
       Soil      75              1.8e+003     1000       
       Sediment  0.0861          8.1e+003     0          
         Persistence Time: 1.37e+003 hr
    
    
    
    
                        

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