ChemSpider 2D Image | N-[4-(4-Morpholinyl)phenyl]-2,4-dinitroaniline | C16H16N4O5

N-[4-(4-Morpholinyl)phenyl]-2,4-dinitroaniline

  • Molecular FormulaC16H16N4O5
  • Average mass344.322 Da
  • Monoisotopic mass344.112061 Da
  • ChemSpider ID2127958

More details:

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

Benzenamine, N-[4-(4-morpholinyl)phenyl]-2,4-dinitro- [ACD/Index Name]
N-[4-(4-Morpholinyl)phenyl]-2,4-dinitroanilin [German] [ACD/IUPAC Name]
N-[4-(4-Morpholinyl)phenyl]-2,4-dinitroaniline [ACD/IUPAC Name]
N-[4-(4-Morpholinyl)phényl]-2,4-dinitroaniline [French] [ACD/IUPAC Name]
(2,4-dinitrophenyl)[4-(4-morpholinyl)phenyl]amine
300375-20-6 [RN]
MFCD00540015 [MDL number]
MS-0296
N-(4-morpholinophenyl)-2,4-dinitroaniline
N-[4-(morpholin-4-yl)phenyl]-2,4-dinitroaniline

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

CBDivE_015562 [DBID]
ZINC04054417 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 540.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.6±30.1 °C
Index of Refraction: 1.670
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 80.99
ACD/KOC (pH 5.5): 564.13
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.25
ACD/KOC (pH 7.4): 1938.24
Polar Surface Area: 116 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 242.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-010  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  10.28
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.085E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -11.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8128
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7006  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7281  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7920
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3500
 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):  7.81E-006 Pa (5.86E-008 mm Hg)
  Log Koa (Koawin est  ): 15.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.8190 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.022 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2972
      Log Koc:  3.473 

 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 = 1.837 (BCF = 68.75)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.786E+010  hours   (1.161E+009 days)
    Half-Life from Model Lake : 3.039E+011  hours   (1.266E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.59e-006       0.934        1000       
   Water     5.38            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.336           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

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