ChemSpider 2D Image | 5-chloro-2-(pyrrolidine-1-carbonyl)aniline | C11H13ClN2O

5-chloro-2-(pyrrolidine-1-carbonyl)aniline

  • Molecular FormulaC11H13ClN2O
  • Average mass224.687 Da
  • Monoisotopic mass224.071640 Da
  • ChemSpider ID11429318

More details:

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

(2-Amino-4-chlorophenyl)(1-pyrrolidinyl)methanone [ACD/IUPAC Name]
(2-Amino-4-chlorophényl)(1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
(2-Amino-4-chlorphenyl)(1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
5-chloro-2-(pyrrolidin-1-ylcarbonyl)aniline
5-chloro-2-(pyrrolidine-1-carbonyl)aniline
898541-51-0 [RN]
Methanone, (2-amino-4-chlorophenyl)-1-pyrrolidinyl- [ACD/Index Name]
(2-amino-4-chlorophenyl)(pyrrolidin-1-yl)methanone
(2-amino-4-chlorophenyl)-pyrrolidin-1-ylmethanone
5-chloro-2-(1-pyrrolidinylcarbonyl)aniline
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 422.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.2±25.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 60.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.56
    ACD/KOC (pH 5.5): 421.07
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.56
    ACD/KOC (pH 7.4): 421.08
    Polar Surface Area: 46 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 171.0±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-006  (Modified Grain method)
    Subcooled liquid VP: 4.94E-005 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):  709.1
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4043.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -10.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4346
   Biowin2 (Non-Linear Model)     :   0.1957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1224
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1782
 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):  0.00659 Pa (4.94E-005 mm Hg)
  Log Koa (Koawin est  ): 12.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  0.247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8680 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.7
      Log Koc:  2.217 

 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 = 0.798 (BCF = 6.277)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.044E+008  hours   (1.685E+007 days)
    Half-Life from Model Lake : 4.412E+009  hours   (1.838E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       2.16e-005       2.79         1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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