ChemSpider 2D Image | (4-Methoxyphenyl){4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanone | C20H23NO3

(4-Methoxyphenyl){4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanone

  • Molecular FormulaC20H23NO3
  • Average mass325.401 Da
  • Monoisotopic mass325.167786 Da
  • ChemSpider ID114188

More details:

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

(4-Methoxyphenyl){4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanon [German] [ACD/IUPAC Name]
(4-Methoxyphenyl){4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanone [ACD/IUPAC Name]
(4-Méthoxyphényl){4-[2-(1-pyrrolidinyl)éthoxy]phényl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4-methoxyphenyl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-
Methanone, (4-methoxyphenyl)[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]- [ACD/Index Name]
(4-methoxyphenyl)(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)methanone
(4-methoxyphenyl)(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)methanone(WXG01749)
13278-77-8 [RN]
4-(β(N-Pyrrolidinyl)ethoxy)-4'-methoxybenzophenone
Pemobp

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 484.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.6±27.3 °C
    Index of Refraction: 1.567
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.36
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 1.76
    ACD/KOC (pH 7.4): 13.69
    Polar Surface Area: 39 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 287.9±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-008  (Modified Grain method)
    Subcooled liquid VP: 1.43E-006 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):  43.39
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.381E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6580
   Biowin2 (Non-Linear Model)     :   0.5520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0865  (months      )
   Biowin4 (Primary Survey Model) :   3.2223  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4113
   Biowin6 (MITI Non-Linear Model):   0.1910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5457
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 13.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9291 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9311
      Log Koc:  3.969 

 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 = 1.444 (BCF = 27.83)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.035E+008  hours   (1.265E+007 days)
    Half-Life from Model Lake : 3.311E+009  hours   (1.38E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       2.83e-005       1.62         1000       
   Water     8.65            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement