ChemSpider 2D Image | (2S,3R)-3-(3,4-Dihydroxyphenyl)-2-{[3-(4-fluorophenyl)propyl]amino}-3-hydroxy-1-(1-pyrrolidinyl)-1-propanone | C22H27FN2O4

(2S,3R)-3-(3,4-Dihydroxyphenyl)-2-{[3-(4-fluorophenyl)propyl]amino}-3-hydroxy-1-(1-pyrrolidinyl)-1-propanone

  • Molecular FormulaC22H27FN2O4
  • Average mass402.459 Da
  • Monoisotopic mass402.195496 Da
  • ChemSpider ID2300193

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-3-(3,4-Dihydroxyphenyl)-2-{[3-(4-fluorophenyl)propyl]amino}-3-hydroxy-1-(1-pyrrolidinyl)-1-propanone [ACD/IUPAC Name]
(2S,3R)-3-(3,4-Dihydroxyphényl)-2-{[3-(4-fluorophényl)propyl]amino}-3-hydroxy-1-(1-pyrrolidinyl)-1-propanone [French] [ACD/IUPAC Name]
(2S,3R)-3-(3,4-Dihydroxyphenyl)-2-{[3-(4-fluorphenyl)propyl]amino}-3-hydroxy-1-(1-pyrrolidinyl)-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 3-(3,4-dihydroxyphenyl)-2-[[3-(4-fluorophenyl)propyl]amino]-3-hydroxy-1-(1-pyrrolidinyl)-, (2S,3R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 661.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.6±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 26.40
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 18.91
ACD/KOC (pH 7.4): 274.13
Polar Surface Area: 93 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 307.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-015  (Modified Grain method)
    Subcooled liquid VP: 2.09E-012 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):  17.19
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6197e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.874E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -22.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5550
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0709  (months      )
   Biowin4 (Primary Survey Model) :   3.6695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1008
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6109
 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):  2.79E-010 Pa (2.09E-012 mm Hg)
  Log Koa (Koawin est  ): 25.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  9.02E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0367 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.64E+005
      Log Koc:  5.215 

 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 = 1.189 (BCF = 15.44)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.831E+020  hours   (3.68E+019 days)
    Half-Life from Model Lake : 9.634E+021  hours   (4.014E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       4.48e-012       1.28         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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