ChemSpider 2D Image | [2-Chloro-4-(4-chlorophenoxy)phenyl](1-methyl-4-phenyl-3-pyrrolidinyl)methanone | C24H21Cl2NO2

[2-Chloro-4-(4-chlorophenoxy)phenyl](1-methyl-4-phenyl-3-pyrrolidinyl)methanone

  • Molecular FormulaC24H21Cl2NO2
  • Average mass426.335 Da
  • Monoisotopic mass425.094940 Da
  • ChemSpider ID2932745

More details:

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

[2-Chlor-4-(4-chlorphenoxy)phenyl](1-methyl-4-phenyl-3-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
[2-Chloro-4-(4-chlorophenoxy)phenyl](1-methyl-4-phenyl-3-pyrrolidinyl)methanone [ACD/IUPAC Name]
[2-Chloro-4-(4-chlorophénoxy)phényl](1-méthyl-4-phényl-3-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-chloro-4-(4-chlorophenoxy)phenyl](1-methyl-4-phenyl-3-pyrrolidinyl)- [ACD/Index Name]
[2-chloro-4-(4-chlorophenoxy)phenyl](1-methyl-4-phenyltetrahydro-1H-pyrrol-3-yl)methanone
3-[2-chloro-4-(4-chlorophenoxy)benzoyl]-1-methyl-4-phenylpyrrolidine
478050-09-8 [RN]
MFCD01814909 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 534.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.0±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 117.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.67
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 47.13
    ACD/KOC (pH 5.5): 93.47
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 2066.61
    ACD/KOC (pH 7.4): 4098.49
    Polar Surface Area: 30 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 335.5±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.46E-008 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):  0.04427
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-012  atm-m3/mole
   Group Method:   9.30E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.622E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -9.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2960
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4556  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6052  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1746
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5457
 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):  1.95E-006 Pa (1.46E-008 mm Hg)
  Log Koa (Koawin est  ): 16.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54 
       Octanol/air (Koa) model:  7.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2525 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.431E+005
      Log Koc:  5.808 

 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 = 3.585 (BCF = 3844)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   1.3E+009  hours   (5.416E+007 days)
    Half-Life from Model Lake : 1.418E+010  hours   (5.909E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       7.71e-005       2.31         1000       
   Water     0.743           4.32e+003    1000       
   Soil      54.6            8.64e+003    1000       
   Sediment  44.7            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

    Click to predict properties on the Chemicalize site


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