ChemSpider 2D Image | N'-(2,4-Dinitrophenyl)-N,N-dimethyl-1,3-propanediamine | C11H16N4O4

N'-(2,4-Dinitrophenyl)-N,N-dimethyl-1,3-propanediamine

  • Molecular FormulaC11H16N4O4
  • Average mass268.269 Da
  • Monoisotopic mass268.117157 Da
  • ChemSpider ID2351752

More details:

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

1,3-Propanediamine, N3-(2,4-dinitrophenyl)-N1,N1-dimethyl- [ACD/Index Name]
N'-(2,4-Dinitrophenyl)-N,N-dimethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N'-(2,4-Dinitrophenyl)-N,N-dimethyl-1,3-propanediamine [ACD/IUPAC Name]
N'-(2,4-Dinitrophényl)-N,N-diméthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
N'-(2,4-Dinitro-phenyl)-N,N-dimethyl-propane-1,3-diamine
(3-[(2,4-Dinitrophenyl)amino]propyl)dimethylamine
{3-[(2,4-dinitrophenyl)amino]propyl}dimethylamine
1,3-Propanediamine, N3-(2,4-dinitrophenyl)-N1,N1-dimethyl-
25238-52-2 [RN]
AC1MJQAN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0525/0024326 [DBID]
AG-690/40081994 [DBID]
BAS 00253648 [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: 420.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 208.2±28.7 °C
    Index of Refraction: 1.608
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): -0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.79
    Polar Surface Area: 107 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 205.9±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-014  (Modified Grain method)
    Subcooled liquid VP: 6.2E-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):  2.654e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2586.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.499E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -21.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1247
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0448  (months      )
   Biowin4 (Primary Survey Model) :   2.9545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3546
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5358
 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):  8.27E-010 Pa (6.2E-012 mm Hg)
  Log Koa (Koawin est  ): 21.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+003 
       Octanol/air (Koa) model:  2.53E+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 =  92.4505 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.388 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    :  2867
      Log Koc:  3.457 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.12E+019  hours   (2.55E+018 days)
    Half-Life from Model Lake : 6.676E+020  hours   (2.782E+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       4.06e-011       2.78         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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