ChemSpider 2D Image | (2S)-2-Hydroxy-N-{2-[(5-nitro-8-quinolinyl)amino]ethyl}-1-propanaminium | C14H19N4O3

(2S)-2-Hydroxy-N-{2-[(5-nitro-8-quinolinyl)amino]ethyl}-1-propanaminium

  • Molecular FormulaC14H19N4O3
  • Average mass291.325 Da
  • Monoisotopic mass291.145172 Da
  • ChemSpider ID5434292

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Hydroxy-N-{2-[(5-nitro-8-chinolinyl)amino]ethyl}-1-propanaminium [German] [ACD/IUPAC Name]
(2S)-2-Hydroxy-N-{2-[(5-nitro-8-quinoléinyl)amino]éthyl}-1-propanaminium [French] [ACD/IUPAC Name]
(2S)-2-Hydroxy-N-{2-[(5-nitro-8-quinolinyl)amino]ethyl}-1-propanaminium [ACD/IUPAC Name]
1-Propanaminium, 2-hydroxy-N-[2-[(5-nitro-8-quinolinyl)amino]ethyl]-, (2S)- [ACD/Index Name]

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

ZINC04045818 [DBID]

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

Density:
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:
Molar Refractivity:
#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: 108 Å2
Polarizability:
Surface Tension:
Molar Volume:

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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