ChemSpider 2D Image | 1-[4-(Hydroxymethyl)phenyl]-2-(1-pyrrolidinyl)-1-pentanone | C16H23NO2

1-[4-(Hydroxymethyl)phenyl]-2-(1-pyrrolidinyl)-1-pentanone

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID9634508

More details:






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

1-[4-(Hydroxymethyl)phenyl]-2-(1-pyrrolidinyl)-1-pentanon [German] [ACD/IUPAC Name]
1-[4-(Hydroxymethyl)phenyl]-2-(1-pyrrolidinyl)-1-pentanone [ACD/IUPAC Name]
1-[4-(Hydroxyméthyl)phényl]-2-(1-pyrrolidinyl)-1-pentanone [French] [ACD/IUPAC Name]
1-[4-(hydroxymethyl)phenyl]-2-(pyrrolidin-1-yl)pentan-1-one
1-Pentanone, 1-[4-(hydroxymethyl)phenyl]-2-(1-pyrrolidinyl)- [ACD/Index Name]
1-(4-hydroxymethylphenyl)-2-pyrrolidin-1-yl-pentan-1-one
CHEMBL203562

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 208.3±25.9 °C
Index of Refraction: 1.556
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.45
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 5.87
ACD/KOC (pH 7.4): 73.22
Polar Surface Area: 41 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 238.1±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-008  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  578.3
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25480 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.629E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -9.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5834
   Biowin2 (Non-Linear Model)     :   0.0944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2333
   Biowin6 (MITI Non-Linear Model):   0.1255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5605
 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):  7.92E-005 Pa (5.94E-007 mm Hg)
  Log Koa (Koawin est  ): 12.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0379 
       Octanol/air (Koa) model:  0.824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.578 
       Mackay model           :  0.752 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7502 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.665 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  254.8
      Log Koc:  2.406 

 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 = 0.115 (BCF = 1.303)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.329E+008  hours   (5.539E+006 days)
    Half-Life from Model Lake :  1.45E+009  hours   (6.043E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.000141        2.3          1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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