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ChemSpider 2D Image | 4-(1-pyrrolidinylcarbonyl)aniline | C11H14N2O

4-(1-pyrrolidinylcarbonyl)aniline

  • Molecular FormulaC11H14N2O
  • Average mass190.242 Da
  • Monoisotopic mass190.110611 Da
  • ChemSpider ID502281

More details:

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

(4-Aminophenyl)(1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
(4-Aminophenyl)(1-pyrrolidinyl)methanone [ACD/IUPAC Name]
(4-Aminophényl)(1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
(4-aminophenyl)(pyrrolidin-1-yl)methanone
4-(1-pyrrolidinylcarbonyl)aniline
4-(pyrrolidin-1-ylcarbonyl)aniline
56302-41-1 [RN]
Methanone, (4-aminophenyl)(1-pyrrolidinyl)-
Methanone, (4-aminophenyl)-1-pyrrolidinyl- [ACD/Index Name]
(4-aminophenyl)-pyrrolidin-1-ylmethanone
More...

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

MFCD02046794 [DBID]
A2324/0098039 [DBID]
AN-610/12896022 [DBID]
BAS 01318519 [DBID]
MLS000122032 [DBID]
SMR000119427 [DBID]
ZINC00128107 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.2±23.2 °C
Index of Refraction: 1.620
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.55
ACD/KOC (pH 5.5): 68.02
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 68.16
Polar Surface Area: 46 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 159.1±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  1.284e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.334E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -9.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6334
   Biowin2 (Non-Linear Model)     :   0.7487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2269
   Biowin6 (MITI Non-Linear Model):   0.1323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8714
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 10.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.00982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.44 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9673 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.6
      Log Koc:  1.998 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.756E+008  hours   (1.148E+007 days)
    Half-Life from Model Lake : 3.007E+009  hours   (1.253E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.97e-005       2.12         1000       
   Water     43.4            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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