ChemSpider 2D Image | 4-(3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one | C20H21ClFNO2

4-(3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one

  • Molecular FormulaC20H21ClFNO2
  • Average mass361.838 Da
  • Monoisotopic mass361.124481 Da
  • ChemSpider ID8082630

More details:

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

154956-81-7 [RN]
1-Butanone, 4-[3-(4-chlorophenyl)-3-hydroxy-1-pyrrolidinyl]-1-(4-fluorophenyl)- [ACD/Index Name]
4-(3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one
4-[3-(4-Chlorophenyl)-3-hydroxy-1-pyrrolidinyl]-1-(4-fluorophenyl)-1-butanone [ACD/IUPAC Name]
4-[3-(4-Chlorophényl)-3-hydroxy-1-pyrrolidinyl]-1-(4-fluorophényl)-1-butanone [French] [ACD/IUPAC Name]
4-[3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
4-[3-(4-Chlorphenyl)-3-hydroxy-1-pyrrolidinyl]-1-(4-fluorphenyl)-1-butanon [German] [ACD/IUPAC Name]
(-)-4-{3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl}-1-(4-fluorophenyl)butan-1-one
(+)-4-{3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl}-1-(4-fluorophenyl)butan-1-one
4-[3-(4-Chloro-phenyl)-3-hydroxy-pyrrolidin-1-yl]-1-(4-fluoro-phenyl)-butan-1-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 517.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.7±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.34
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 11.18
ACD/KOC (pH 7.4): 87.54
Polar Surface Area: 41 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 285.5±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
    Subcooled liquid VP: 6.99E-009 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):  56.41
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.23 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 :   1.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -12.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7995
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2966  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7101  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0329
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4127
 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):  9.32E-007 Pa (6.99E-009 mm Hg)
  Log Koa (Koawin est  ): 15.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22 
       Octanol/air (Koa) model:  1.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7946 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6970
      Log Koc:  3.843 

 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 = 1.144 (BCF = 13.94)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.551E+010  hours   (2.73E+009 days)
    Half-Life from Model Lake : 7.147E+011  hours   (2.978E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       4.92e-006       2.2          1000       
   Water     4.83            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.511           3.89e+004    0          
     Persistence Time: 7.56e+003 hr

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