ChemSpider 2D Image | N-[2-(2-Methoxyphenoxy)ethyl]-2-nitro-5-(1-pyrrolidinyl)aniline | C19H23N3O4

N-[2-(2-Methoxyphenoxy)ethyl]-2-nitro-5-(1-pyrrolidinyl)aniline

  • Molecular FormulaC19H23N3O4
  • Average mass357.404 Da
  • Monoisotopic mass357.168854 Da
  • ChemSpider ID2131155

More details:

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

[2-(2-Methoxy-phenoxy)-ethyl]-(2-nitro-5-pyrrolidin-1-yl-phenyl)-amine
Benzenamine, N-[2-(2-methoxyphenoxy)ethyl]-2-nitro-5-(1-pyrrolidinyl)- [ACD/Index Name]
N-[2-(2-Methoxyphenoxy)ethyl]-2-nitro-5-(1-pyrrolidinyl)anilin [German] [ACD/IUPAC Name]
N-[2-(2-Methoxyphenoxy)ethyl]-2-nitro-5-(1-pyrrolidinyl)aniline [ACD/IUPAC Name]
N-[2-(2-Méthoxyphénoxy)éthyl]-2-nitro-5-(1-pyrrolidinyl)aniline [French] [ACD/IUPAC Name]
[2-(2-methoxyphenoxy)ethyl](2-nitro-5-pyrrolidinylphenyl)amine
311322-44-8 [RN]
N-[2-(2-methoxyphenoxy)ethyl]-2-nitro-5-(pyrrolidin-1-yl)aniline
N-[2-(2-methoxyphenoxy)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline

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

A1260/0057583 [DBID]
BAS 00493107 [DBID]
ZINC04181131 [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: 574.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.5±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1368.77
    ACD/KOC (pH 5.5): 6117.44
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1368.91
    ACD/KOC (pH 7.4): 6118.10
    Polar Surface Area: 80 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 284.2±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-007 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):  1.051
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.607E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -10.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0972
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7338  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1551
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5503
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 14.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.7234 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.001E+004
      Log Koc:  4.301 

 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 = 2.659 (BCF = 456.3)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.33E+008  hours   (3.054E+007 days)
    Half-Life from Model Lake : 7.997E+009  hours   (3.332E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       2.61e-005       1.01         1000       
   Water     3.72            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  4.02            3.89e+004    0          
     Persistence Time: 8.41e+003 hr

    Click to predict properties on the Chemicalize site


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