ChemSpider 2D Image | 2-Chloro-N-[4-(1-pyrrolidinylcarbonyl)phenyl]acetamide | C13H15ClN2O2

2-Chloro-N-[4-(1-pyrrolidinylcarbonyl)phenyl]acetamide

  • Molecular FormulaC13H15ClN2O2
  • Average mass266.723 Da
  • Monoisotopic mass266.082214 Da
  • ChemSpider ID12286498

More details:

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

2-Chlor-N-[4-(1-pyrrolidinylcarbonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-[4-(1-pyrrolidinylcarbonyl)phenyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[4-(1-pyrrolidinylcarbonyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
908518-29-6 [RN]
Acetamide, 2-chloro-N-[4-(1-pyrrolidinylcarbonyl)phenyl]- [ACD/Index Name]
2-chloro-N-(4-(pyrrolidine-1-carbonyl)phenyl)acetamide
2-Chloro-N-[4-(4-methyl-piperazin-1-yl)-phenyl]-acetamide hydrochloride
2-chloro-N-[4-(pyrrolidin-1-ylcarbonyl)phenyl]acetamide
2-Chloro-N-[4-(pyrrolidin-1-ylcarbonyl)phenyl]-acetamide
More...

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

MFCD08593592 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 505.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.6±25.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 70.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.10
    ACD/KOC (pH 5.5): 95.61
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.10
    ACD/KOC (pH 7.4): 95.61
    Polar Surface Area: 49 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 201.3±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-009  (Modified Grain method)
    Subcooled liquid VP: 3.26E-007 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):  1523
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  647.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -9.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9295
   Biowin2 (Non-Linear Model)     :   0.9400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3342
   Biowin6 (MITI Non-Linear Model):   0.1010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1501
 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):  4.35E-005 Pa (3.26E-007 mm Hg)
  Log Koa (Koawin est  ): 10.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.069 
       Octanol/air (Koa) model:  0.0221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4227 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.8
      Log Koc:  2.214 

 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 = 0.290 (BCF = 1.948)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.804E+008  hours   (7.517E+006 days)
    Half-Life from Model Lake : 1.968E+009  hours   (8.201E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000289        7.46         1000       
   Water     36.7            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement