ChemSpider 2D Image | 4-pyrrolidinoaniline | C10H14N2

4-pyrrolidinoaniline

  • Molecular FormulaC10H14N2
  • Average mass162.232 Da
  • Monoisotopic mass162.115692 Da
  • ChemSpider ID707939

More details:






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

2632-65-7 [RN]
4-(1-Pyrrolidinyl)anilin [German] [ACD/IUPAC Name]
4-(1-Pyrrolidinyl)aniline [ACD/IUPAC Name]
4-(1-Pyrrolidinyl)aniline [French] [ACD/IUPAC Name]
4-(pyrrolidin-1-yl)aniline
4-Pyrrolidin-1-ylaniline
4-pyrrolidinoaniline
Benzenamine, 4-(1-pyrrolidinyl)- [ACD/Index Name]
(4-pyrrolidin-1-ylphenyl)amine
[2632-65-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00156245 [DBID]
BAS 10146042 [DBID]
ZINC00319800 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 330.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 131.3±18.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 50.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.44
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.12
    ACD/KOC (pH 7.4): 85.10
    Polar Surface Area: 29 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 146.2±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) =  2.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  288.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  75.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
        Subcooled liquid VP: 0.00357 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):  1027
           log Kow used: 2.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2928 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.35E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.453E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.12  (KowWin est)
      Log Kaw used:  -6.017  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.137
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2313
       Biowin2 (Non-Linear Model)     :   0.0315
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4509  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2173  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0987
       Biowin6 (MITI Non-Linear Model):   0.0575
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3784
     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):  0.476 Pa (0.00357 mm Hg)
      Log Koa (Koawin est  ): 8.137
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.3E-006 
           Octanol/air (Koa) model:  3.37E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000228 
           Mackay model           :  0.000504 
           Octanol/air (Koa) model:  0.00268 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 215.4843 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.596 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000366 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  517.7
          Log Koc:  2.714 
    
     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 = 0.935 (BCF = 8.61)
           log Kow used: 2.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.174E+004  hours   (1322 days)
        Half-Life from Model Lake : 3.463E+005  hours   (1.443E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.37  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.27  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       0.0516          1.19         1000       
       Water     26.7            900          1000       
       Soil      73.1            1.8e+003     1000       
       Sediment  0.12            8.1e+003     0          
         Persistence Time: 943 hr
    
    
    
    
                        

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