ChemSpider 2D Image | 2-(4-Chloro-3,5-dimethylphenoxy)-1-(1-pyrrolidinyl)ethanone | C14H18ClNO2

2-(4-Chloro-3,5-dimethylphenoxy)-1-(1-pyrrolidinyl)ethanone

  • Molecular FormulaC14H18ClNO2
  • Average mass267.751 Da
  • Monoisotopic mass267.102600 Da
  • ChemSpider ID707310

More details:

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

2-(4-Chlor-3,5-dimethylphenoxy)-1-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethylphenoxy)-1-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
2-(4-Chloro-3,5-diméthylphénoxy)-1-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethyl-phenoxy)-1-pyrrolidin-1-yl-ethanone
Ethanone, 2-(4-chloro-3,5-dimethylphenoxy)-1-(1-pyrrolidinyl)- [ACD/Index Name]
1-[(4-chloro-3,5-dimethylphenoxy)acetyl]pyrrolidine
2-(4-chloro-3,5-dimethylphenoxy)-1-(pyrrolidin-1-yl)ethanone
2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
332942-75-3 [RN]

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

AG-690/15436835 [DBID]
BAS 01927499 [DBID]
MLS000061474 [DBID]
SMR000070653 [DBID]
ZINC00318865 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 438.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.7±28.7 °C
    Index of Refraction: 1.556
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 215.85
    ACD/KOC (pH 5.5): 1630.75
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 215.85
    ACD/KOC (pH 7.4): 1630.75
    Polar Surface Area: 30 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 223.9±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-006  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  25.15
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.441E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -7.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8891
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1388  (months      )
   Biowin4 (Primary Survey Model) :   3.4416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4713
   Biowin6 (MITI Non-Linear Model):   0.2720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3445
 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):  0.0052 Pa (3.9E-005 mm Hg)
  Log Koa (Koawin est  ): 10.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000577 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.1725 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3023
      Log Koc:  3.480 

 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 = 1.891 (BCF = 77.85)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.259E+005  hours   (3.441E+004 days)
    Half-Life from Model Lake :  9.01E+006  hours   (3.754E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00548         3.66         1000       
   Water     9.74            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.604           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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