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Search term: NUDMRNNZESBMQL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-(2-Chloro-4-nitrophenyl)-N'-(5-nitro-8-quinolinyl)-1,2-ethanediamine | C17H14ClN5O4

N-(2-Chloro-4-nitrophenyl)-N'-(5-nitro-8-quinolinyl)-1,2-ethanediamine

  • Molecular FormulaC17H14ClN5O4
  • Average mass387.777 Da
  • Monoisotopic mass387.073425 Da
  • ChemSpider ID3468112

More details:

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

1,2-Ethanediamine, N1-(2-chloro-4-nitrophenyl)-N2-(5-nitro-8-quinolinyl)- [ACD/Index Name]
N-(2-Chlor-4-nitrophenyl)-N'-(5-nitro-8-chinolinyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(2-Chloro-4-nitrophényl)-N'-(5-nitro-8-quinoléinyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-(2-Chloro-4-nitrophenyl)-N'-(5-nitro-8-quinolinyl)-1,2-ethanediamine [ACD/IUPAC Name]
321531-31-1 [RN]
N-(2-chloro-4-nitrophenyl)-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine
N-(2-Chloro-4-nitro-phenyl)-N'-(5-nitro-quinolin-8-yl)-ethane-1,2-diamine

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

ZINC04663110 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 649.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.5±31.5 °C
    Index of Refraction: 1.758
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1544.03
    ACD/KOC (pH 5.5): 6668.21
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1544.36
    ACD/KOC (pH 7.4): 6669.67
    Polar Surface Area: 129 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 76.1±3.0 dyne/cm
    Molar Volume: 252.2±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.1106
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35365 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.628E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -16.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6971
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5265  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6894  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9613
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2614
 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):  2.83E-007 Pa (2.12E-009 mm Hg)
  Log Koa (Koawin est  ): 22.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  2.52E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1820 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.7E+005
      Log Koc:  5.231 

 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 = 3.373 (BCF = 2363)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.485E+015  hours   (1.035E+014 days)
    Half-Life from Model Lake : 2.711E+016  hours   (1.129E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       3.97e-010       8.51         1000       
   Water     2.37            4.32e+003    1000       
   Soil      76.2            8.64e+003    1000       
   Sediment  21.5            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

    Click to predict properties on the Chemicalize site


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