ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-nitro-5-(1-pyrrolidinyl)aniline | C20H25N3O4

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-nitro-5-(1-pyrrolidinyl)aniline

  • Molecular FormulaC20H25N3O4
  • Average mass371.430 Da
  • Monoisotopic mass371.184509 Da
  • ChemSpider ID2161770

More details:

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

Benzeneethanamine, 3,4-dimethoxy-N-[2-nitro-5-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-nitro-5-(1-pyrrolidinyl)anilin [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-nitro-5-(1-pyrrolidinyl)aniline [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-nitro-5-(1-pyrrolidinyl)aniline [French] [ACD/IUPAC Name]
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitro-5-(pyrrolidin-1-yl)aniline
[2-(3,4-Dimethoxy-phenyl)-ethyl]-(2-nitro-5-pyrrolidin-1-yl-phenyl)-amine
[2-(3,4-dimethoxyphenyl)ethyl](2-nitro-5-pyrrolidinylphenyl)amine
346459-33-4 [RN]
AC1MF1SW
AGN-PC-0KMF7H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2293/0096623 [DBID]
BIM-0046904.P001 [DBID]
CBMicro_046787 [DBID]
ZINC04065366 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 584.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.2±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.54
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2550.78
    ACD/KOC (pH 5.5): 9551.53
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2551.16
    ACD/KOC (pH 7.4): 9552.97
    Polar Surface Area: 80 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 300.5±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-018  (Modified Grain method)
    Subcooled liquid VP: 5.42E-015 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):  68.39
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.840E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -21.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4497
   Biowin2 (Non-Linear Model)     :   0.2081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7953  (months      )
   Biowin4 (Primary Survey Model) :   2.9997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1345
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9058
 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):  7.23E-013 Pa (5.42E-015 mm Hg)
  Log Koa (Koawin est  ): 23.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15E+006 
       Octanol/air (Koa) model:  3.84E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.9763 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.454E+005
      Log Koc:  5.162 

 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 = 0.942 (BCF = 8.741)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.355E+019  hours   (2.231E+018 days)
    Half-Life from Model Lake : 5.842E+020  hours   (2.434E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       4.68e-008       1.12         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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