ChemSpider 2D Image | 2-(1-pyrrolidinyl)-5-(1-pyrrolidinylcarbonyl)aniline | C15H21N3O

2-(1-pyrrolidinyl)-5-(1-pyrrolidinylcarbonyl)aniline

  • Molecular FormulaC15H21N3O
  • Average mass259.347 Da
  • Monoisotopic mass259.168457 Da
  • ChemSpider ID1641709

More details:

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

[3-Amino-4-(1-pyrrolidinyl)phenyl](1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
[3-Amino-4-(1-pyrrolidinyl)phenyl](1-pyrrolidinyl)methanone [ACD/IUPAC Name]
[3-Amino-4-(1-pyrrolidinyl)phényl](1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
2-(1-pyrrolidinyl)-5-(1-pyrrolidinylcarbonyl)aniline
2-(PYRROLIDIN-1-YL)-5-(PYRROLIDINE-1-CARBONYL)ANILINE
640263-69-0 [RN]
Methanone, [3-amino-4-(1-pyrrolidinyl)phenyl]-1-pyrrolidinyl- [ACD/Index Name]
(3-amino-4-(pyrrolidin-1-yl)phenyl)(pyrrolidin-1-yl)methanone
(3-amino-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
(3-Amino-4-pyrrolidin-1-yl-phenyl)-pyrrolidin-1-yl-methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03928545 [DBID]
BAS 06665714 [DBID]
ZINC02843669 [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: 495.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.2±27.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 76.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.93
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.80
    Polar Surface Area: 50 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 213.6±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-008  (Modified Grain method)
    Subcooled liquid VP: 3.26E-006 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):  700.8
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2053.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.811E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -11.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3952
   Biowin2 (Non-Linear Model)     :   0.1079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1821  (months      )
   Biowin4 (Primary Survey Model) :   3.2826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0071
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3309
 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):  0.000435 Pa (3.26E-006 mm Hg)
  Log Koa (Koawin est  ): 13.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  8.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.3220 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1175
      Log Koc:  3.070 

 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 = 0.631 (BCF = 4.276)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.605E+010  hours   (1.085E+009 days)
    Half-Life from Model Lake : 2.841E+011  hours   (1.184E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       3.95e-007       1.08         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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