ChemSpider 2D Image | N-(2,4-Dinitrophenyl)-1,6-hexanediamine | C12H18N4O4

N-(2,4-Dinitrophenyl)-1,6-hexanediamine

  • Molecular FormulaC12H18N4O4
  • Average mass282.296 Da
  • Monoisotopic mass282.132813 Da
  • ChemSpider ID165883

More details:

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

1,6-Hexanediamine, N-(2,4-dinitrophenyl)-
1,6-Hexanediamine, N1-(2,4-dinitrophenyl)- [ACD/Index Name]
N-(2,4-Dinitrophenyl)-1,6-hexandiamin [German] [ACD/IUPAC Name]
N-(2,4-Dinitrophenyl)-1,6-hexanediamine [ACD/IUPAC Name]
N-(2,4-Dinitrophényl)-1,6-hexanediamine [French] [ACD/IUPAC Name]
n-(2,4-dinitrophenyl)hexane-1,6-diamine
40299-04-5 [RN]
Mono-N-(2,4-dinitrophenyl)hexamethylenediamine
N-(2,4-dinitrophenyl)hexamethylenediamine
N1-(2,4-dinitrophenyl)-1,6-hexanediamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/30726009 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 465.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.5±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 218.8±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-015  (Modified Grain method)
    Subcooled liquid VP: 6.65E-013 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):  4.612e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -21.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2277
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1308
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0466
 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):  8.87E-011 Pa (6.65E-013 mm Hg)
  Log Koa (Koawin est  ): 22.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E+004 
       Octanol/air (Koa) model:  3.28E+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 =  49.1601 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.611 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    :  1.118E+004
      Log Koc:  4.048 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+020  hours   (5.382E+018 days)
    Half-Life from Model Lake : 1.409E+021  hours   (5.871E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.32e-010       5.22         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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