ChemSpider 2D Image | N,N-Dimethyl-N'-(5-nitro-4-quinolinyl)-1,3-propanediamine | C14H18N4O2

N,N-Dimethyl-N'-(5-nitro-4-quinolinyl)-1,3-propanediamine

  • Molecular FormulaC14H18N4O2
  • Average mass274.318 Da
  • Monoisotopic mass274.142975 Da
  • ChemSpider ID117597

More details:

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

1,3-Propanediamine, N,N-dimethyl-N'-(5-nitro-4-quinolinyl)-
1,3-Propanediamine, N1,N1-dimethyl-N3-(5-nitro-4-quinolinyl)- [ACD/Index Name]
N,N-Dimethyl-N'-(5-nitro-4-chinolinyl)-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N-Diméthyl-N'-(5-nitro-4-quinoléinyl)-1,3-propanediamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(5-nitro-4-quinolinyl)-1,3-propanediamine [ACD/IUPAC Name]
n,n-dimethyl-n'-(5-nitroquinolin-4-yl)propane-1,3-diamine
5-Nitraquine
5-NITRAQUINE; 5-NITRO-4-(N,N-DIMETHYLAMINOPROPYLAMINO)QUINOLINE
80552-29-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL440845/
More...

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

NCI60_013010 [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: 449.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 225.9±28.7 °C
Index of Refraction: 1.649
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.35
Polar Surface Area: 74 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 221.4±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-015  (Modified Grain method)
    Subcooled liquid VP: 1.41E-012 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):  3.976e+005
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2772e+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 :   5.09E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.330E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -22.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1775
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2010  (months      )
   Biowin4 (Primary Survey Model) :   3.0541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1686
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5126
 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):  1.88E-010 Pa (1.41E-012 mm Hg)
  Log Koa (Koawin est  ): 22.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+004 
       Octanol/air (Koa) model:  4.49E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.1584 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.686E+005
      Log Koc:  5.227 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.909E+021  hours   (7.953E+019 days)
    Half-Life from Model Lake : 2.082E+022  hours   (8.676E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.11e-012       2.42         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement