ChemSpider 2D Image | [3-(2-Phenoxyethoxy)phenyl](1-pyrrolidinyl)methanone | C19H21NO3

[3-(2-Phenoxyethoxy)phenyl](1-pyrrolidinyl)methanone

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID4136389

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

[3-(2-Phenoxyethoxy)phenyl](1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
[3-(2-Phenoxyethoxy)phenyl](1-pyrrolidinyl)methanone [ACD/IUPAC Name]
[3-(2-Phénoxyéthoxy)phényl](1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3-(2-phenoxyethoxy)phenyl]-1-pyrrolidinyl- [ACD/Index Name]
[3-(2-phenoxyethoxy)phenyl](pyrrolidin-1-yl)methanone
[3-(2-phenoxyethoxy)phenyl]-pyrrolidin-1-ylmethanone
[3-(2-Phenoxy-ethoxy)-phenyl]-pyrrolidin-1-yl-methanone
1-[3-(2-phenoxyethoxy)benzoyl]pyrrolidine
3-(2-phenoxyethoxy)phenyl pyrrolidinyl ketone
881587-90-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43385849 [DBID]
ZINC06743082 [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: 500.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.6±25.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 89.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 209.44
    ACD/KOC (pH 5.5): 1595.98
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.44
    ACD/KOC (pH 7.4): 1595.98
    Polar Surface Area: 39 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 265.7±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-008  (Modified Grain method)
    Subcooled liquid VP: 9.68E-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):  12.85
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -9.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2014
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7630  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5546
   Biowin6 (MITI Non-Linear Model):   0.4885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4445
 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):  0.000129 Pa (9.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  5.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4214 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8153
      Log Koc:  3.911 

 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 = 1.927 (BCF = 84.51)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.664E+008  hours   (1.527E+007 days)
    Half-Life from Model Lake : 3.997E+009  hours   (1.665E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       4.35e-005       3.81         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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