ChemSpider 2D Image | N-[2-(4-Morpholinyl)ethyl]-2,4-dinitrobenzamide | C13H16N4O6

N-[2-(4-Morpholinyl)ethyl]-2,4-dinitrobenzamide

  • Molecular FormulaC13H16N4O6
  • Average mass324.289 Da
  • Monoisotopic mass324.106995 Da
  • ChemSpider ID2365328

More details:






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

Benzamide, N-[2-(4-morpholinyl)ethyl]-2,4-dinitro- [ACD/Index Name]
N-[2-(4-Morpholinyl)ethyl]-2,4-dinitrobenzamid [German] [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)ethyl]-2,4-dinitrobenzamide [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)éthyl]-2,4-dinitrobenzamide [French] [ACD/IUPAC Name]
N-(2-Morpholin-4-yl-ethyl)-2,4-dinitro-benzamide
N-[2-(morpholin-4-yl)ethyl]-2,4-dinitrobenzamide

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

BAS 00541973 [DBID]
MLS000560935 [DBID]
SMR000175401 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 519.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.2±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.46
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.83
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.80
ACD/KOC (pH 7.4): 70.48
Polar Surface Area: 133 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 234.6±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-008 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):  131.3
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.802E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -16.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3594
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8257  (months      )
   Biowin4 (Primary Survey Model) :   3.0708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3822
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2064
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 17.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  2.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.7268 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.9
      Log Koc:  2.240 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.092E+015  hours   (1.288E+014 days)
    Half-Life from Model Lake : 3.373E+016  hours   (1.405E+015 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       3.73e-010       1.59         1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement