ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-5-(4-morpholinyl)-2-nitroaniline | C20H25N3O5

N-[2-(3,4-Dimethoxyphenyl)ethyl]-5-(4-morpholinyl)-2-nitroaniline

  • Molecular FormulaC20H25N3O5
  • Average mass387.430 Da
  • Monoisotopic mass387.179413 Da
  • ChemSpider ID2165516

More details:

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

[2-(3,4-Dimethoxy-phenyl)-ethyl]-(5-morpholin-4-yl-2-nitro-phenyl)-amine
Benzeneethanamine, 3,4-dimethoxy-N-[5-(4-morpholinyl)-2-nitrophenyl]- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-5-(4-morpholinyl)-2-nitroanilin [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-5-(4-morpholinyl)-2-nitroaniline [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-5-(4-morpholinyl)-2-nitroaniline [French] [ACD/IUPAC Name]
[2-(3,4-dimethoxyphenyl)ethyl](5-morpholin-4-yl-2-nitrophenyl)amine
347353-84-8 [RN]
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(morpholin-4-yl)-2-nitroaniline
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-morpholin-4-yl-2-nitroaniline

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

BAS 02252808 [DBID]
BIM-0002928.P001 [DBID]
CBMicro_003003 [DBID]
EU-0040385 [DBID]
ZINC04687372 [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: 609.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.5±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 106.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1142.30
    ACD/KOC (pH 5.5): 5374.60
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1142.40
    ACD/KOC (pH 7.4): 5375.10
    Polar Surface Area: 89 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 309.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  2.777
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2098
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5839  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3559
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9394
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 15.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.3111 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.711 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3407
      Log Koc:  3.532 

 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 = 2.113 (BCF = 129.8)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.84E+010  hours   (3.267E+009 days)
    Half-Life from Model Lake : 8.552E+011  hours   (3.563E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.32e-006       0.89         1000       
   Water     4.51            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.745           3.89e+004    0          
     Persistence Time: 7.78e+003 hr

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