ChemSpider 2D Image | (2-Nitro-5-pyrrolidin-1-yl-phenyl)-(2-m-tolyloxy-ethyl)-amine | C19H23N3O3

(2-Nitro-5-pyrrolidin-1-yl-phenyl)-(2-m-tolyloxy-ethyl)-amine

  • Molecular FormulaC19H23N3O3
  • Average mass341.404 Da
  • Monoisotopic mass341.173950 Da
  • ChemSpider ID2130766

More details:






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

(2-Nitro-5-pyrrolidin-1-yl-phenyl)-(2-m-tolyloxy-ethyl)-amine
Benzenamine, N-[2-(3-methylphenoxy)ethyl]-2-nitro-5-(1-pyrrolidinyl)- [ACD/Index Name]
N-[2-(3-Methylphenoxy)ethyl]-2-nitro-5-(1-pyrrolidinyl)anilin [German] [ACD/IUPAC Name]
N-[2-(3-Methylphenoxy)ethyl]-2-nitro-5-(1-pyrrolidinyl)aniline [ACD/IUPAC Name]
N-[2-(3-Méthylphénoxy)éthyl]-2-nitro-5-(1-pyrrolidinyl)aniline [French] [ACD/IUPAC Name]
[2-(3-methylphenoxy)ethyl](2-nitro-5-pyrrolidinylphenyl)amine
1-(4-Nitro)-3-((2-(3-methylphenoxy)ethyl)amino)phenyl)pyrrolidine
N-[2-(3-methylphenoxy)ethyl]-2-nitro-5-(pyrrolidin-1-yl)aniline

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

A1260/0057588 [DBID]
BAS 00493125 [DBID]
BIM-0025703.P001 [DBID]
CBMicro_025648 [DBID]
ZINC04455746 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 557.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.2±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3895.44
ACD/KOC (pH 5.5): 12933.02
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3895.87
ACD/KOC (pH 7.4): 12934.46
Polar Surface Area: 70 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 276.4±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-009  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  0.1898
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.373E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -8.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0275
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7524  (months      )
   Biowin4 (Primary Survey Model) :   2.8590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2617
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0205
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  47.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.0298 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.459E+004
      Log Koc:  4.649 

 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 = 3.416 (BCF = 2608)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.823E+007  hours   (1.593E+006 days)
    Half-Life from Model Lake :  4.17E+008  hours   (1.738E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.000534        1.01         1000       
   Water     4.74            1.44e+003    1000       
   Soil      65              2.88e+003    1000       
   Sediment  30.2            1.3e+004     0          
     Persistence Time: 3.96e+003 hr




                    

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