ChemSpider 2D Image | N'-(2,4-Dinitrophenyl)-N,N-dimethyl-1,2-ethanediamine | C10H14N4O4

N'-(2,4-Dinitrophenyl)-N,N-dimethyl-1,2-ethanediamine

  • Molecular FormulaC10H14N4O4
  • Average mass254.243 Da
  • Monoisotopic mass254.101501 Da
  • ChemSpider ID2349882

More details:






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

1,2-Ethanediamine, N2-(2,4-dinitrophenyl)-N1,N1-dimethyl- [ACD/Index Name]
4119-48-6 [RN]
N'-(2,4-Dinitrophenyl)-N,N-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N'-(2,4-Dinitrophenyl)-N,N-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-(2,4-Dinitrophényl)-N,N-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N2-(2,4-Dinitrophenyl)-N1,N1-dimethyl-1,2-ethanediamine
1,2-ETHANEDIAMINE, N'-(2,4-DINITROPHENYL)-N,N-DIMETHYL-
N'-(2,4-dinitrophenyl)-N,N-dimethylethane-1,2-diamine
N-(2,4-dinitrophenyl)-N',N'-dimethylethane-1,2-diamine
N'-(2,4-Dinitro-phenyl)-N,N-dimethyl-ethane-1,2-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0525/0024325 [DBID]
BAS 00168495 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 406.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.4±28.7 °C
Index of Refraction: 1.621
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.18
Polar Surface Area: 107 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 189.3±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-014  (Modified Grain method)
    Subcooled liquid VP: 1.42E-011 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):  8.359e+005
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8441.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.604E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -21.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1180
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0757  (months      )
   Biowin4 (Primary Survey Model) :   2.9747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3623
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5618
 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):  1.89E-009 Pa (1.42E-011 mm Hg)
  Log Koa (Koawin est  ): 20.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+003 
       Octanol/air (Koa) model:  1.09E+008 
   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 =  91.0375 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 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    :  1555
      Log Koc:  3.192 

 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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.927E+019  hours   (3.303E+018 days)
    Half-Life from Model Lake : 8.648E+020  hours   (3.603E+019 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       1.3e-011        2.82         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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