ChemSpider 2D Image | 4'-Methoxy-α-pyrrolidinopropiophenone | C14H19NO2

4'-Methoxy-α-pyrrolidinopropiophenone

  • Molecular FormulaC14H19NO2
  • Average mass233.306 Da
  • Monoisotopic mass233.141586 Da
  • ChemSpider ID4936174

More details:






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

1-(4-Methoxyphenyl)-2-(1-pyrrolidinyl)-1-propanon [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2-(1-pyrrolidinyl)-1-propanone [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-2-(1-pyrrolidinyl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(4-methoxyphenyl)-2-(1-pyrrolidinyl)- [ACD/Index Name]
478243-09-3 [RN]
4'-methoxy-α-pyrrolidinopropiophenone
4'-Methoxy-α-pyrrolidinopropiophenone [Wiki]
MOPPP
MOPPP, (R)-
MOPPP, (S)-
More...

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

OI15TPX8QP [DBID]
UNII:OI15TPX8QP [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 362.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.1±22.3 °C
Index of Refraction: 1.540
Molar Refractivity: 67.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 43.31
Polar Surface Area: 30 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 215.3±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000458 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):  800.2
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7278.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -6.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5700
   Biowin2 (Non-Linear Model)     :   0.3248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3081
   Biowin6 (MITI Non-Linear Model):   0.1783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6394
 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):  0.0611 Pa (0.000458 mm Hg)
  Log Koa (Koawin est  ): 9.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E-005 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00177 
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  0.0766 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9786 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  537.7
      Log Koc:  2.731 

 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 = 0.777 (BCF = 5.99)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+005  hours   (6294 days)
    Half-Life from Model Lake : 1.648E+006  hours   (6.867E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0312          2.21         1000       
   Water     14.9            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.347           8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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