ChemSpider 2D Image | 5-Morpholino-2-nitroaniline | C10H13N3O3

5-Morpholino-2-nitroaniline

  • Molecular FormulaC10H13N3O3
  • Average mass223.229 Da
  • Monoisotopic mass223.095688 Da
  • ChemSpider ID518729

More details:

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

5-(4-Morpholinyl)-2-nitroanilin [German] [ACD/IUPAC Name]
5-(4-Morpholinyl)-2-nitroaniline [ACD/IUPAC Name]
5-(4-Morpholinyl)-2-nitroaniline [French] [ACD/IUPAC Name]
5-(Morpholin-4-yl)-2-nitroanilin
5-(morpholin-4-yl)-2-nitroaniline
54998-00-4 [RN]
5-Morpholino-2-nitroaniline
Benzenamine, 5-(4-morpholinyl)-2-nitro- [ACD/Index Name]
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenylacetate
[54998-00-4] [RN]
More...

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

A1090/0051170 [DBID]
BAS 00253683 [DBID]
BIM-0047935.P001 [DBID]
CBMicro_047750 [DBID]
CCRIS 4693 [DBID]
ZINC03877849 [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: 469.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.9±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.60
ACD/KOC (pH 5.5): 237.22
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.60
ACD/KOC (pH 7.4): 237.23
Polar Surface Area: 84 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 166.9±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-006  (Modified Grain method)
    Subcooled liquid VP: 4.92E-005 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):  942.9
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5076.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.408E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4501
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1378  (months      )
   Biowin4 (Primary Survey Model) :   3.0112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2771
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7542
 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):  0.00656 Pa (4.92E-005 mm Hg)
  Log Koa (Koawin est  ): 10.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000457 
       Octanol/air (Koa) model:  0.0217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  0.634 

 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): 0.0258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.16
      Log Koc:  1.786 

 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 = 0.693 (BCF = 4.934)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.887E+007  hours   (2.036E+006 days)
    Half-Life from Model Lake : 5.331E+008  hours   (2.221E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.000144        0.934        1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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