ChemSpider 2D Image | 1-(3,4-Dihydroxyphenyl)-2-(1-pyrrolidinyl)-1-pentanone | C15H21NO3

1-(3,4-Dihydroxyphenyl)-2-(1-pyrrolidinyl)-1-pentanone

  • Molecular FormulaC15H21NO3
  • Average mass263.332 Da
  • Monoisotopic mass263.152130 Da
  • ChemSpider ID9394303

More details:

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

1-(3,4-Dihydroxyphenyl)-2-(1-pyrrolidinyl)-1-pentanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydroxyphenyl)-2-(1-pyrrolidinyl)-1-pentanone [ACD/IUPAC Name]
1-(3,4-Dihydroxyphényl)-2-(1-pyrrolidinyl)-1-pentanone [French] [ACD/IUPAC Name]
1-(3,4-dihydroxyphenyl)-2-(pyrrolidin-1-yl)pentan-1-one
1-Pentanone, 1-(3,4-dihydroxyphenyl)-2-(1-pyrrolidinyl)- [ACD/Index Name]
1-(3,4-dihydroxyphenyl)-2-pyrrolidin-1-yl-pentan-1-one
CHEMBL202846

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

Density: 1.2±0.1 g/cm3
Boiling Point: 458.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 230.8±27.3 °C
Index of Refraction: 1.583
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 3.59
ACD/KOC (pH 7.4): 38.90
Polar Surface Area: 61 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 221.2±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-008  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  2332
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4183e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.853E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -13.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6554
   Biowin2 (Non-Linear Model)     :   0.1695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2422
   Biowin6 (MITI Non-Linear Model):   0.1170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4290
 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):  6.99E-005 Pa (5.24E-007 mm Hg)
  Log Koa (Koawin est  ): 16.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  2.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.1196 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7208
      Log Koc:  3.858 

 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 = 0.732 (BCF = 5.394)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.974E+011  hours   (2.073E+010 days)
    Half-Life from Model Lake : 5.427E+012  hours   (2.261E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       4.34e-008       2.05         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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