ChemSpider 2D Image | 1-[3-Fluoro-4-(1-pyrrolidinyl)phenyl]-1-propanone | C13H16FNO

1-[3-Fluoro-4-(1-pyrrolidinyl)phenyl]-1-propanone

  • Molecular FormulaC13H16FNO
  • Average mass221.271 Da
  • Monoisotopic mass221.121597 Da
  • ChemSpider ID526877

More details:

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

1-(3-Fluoro-4-pyrrolidin-1-yl-phenyl)-propan-1-one
1-[3-Fluor-4-(1-pyrrolidinyl)phenyl]-1-propanon [German] [ACD/IUPAC Name]
1-[3-Fluoro-4-(1-pyrrolidinyl)phenyl]-1-propanone [ACD/IUPAC Name]
1-[3-Fluoro-4-(1-pyrrolidinyl)phényl]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[3-fluoro-4-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
Propan-1-one, 1-[3-fluoro-4-(1-pyrrolidinyl)phenyl]-
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)propan-1-one
1-(3-fluoro-4-pyrrolidinylphenyl)propan-1-one
1-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]propan-1-one
309726-98-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2225/0093735 [DBID]
BAS 03154013 [DBID]
BIM-0037861.P001 [DBID]
CBMicro_037854 [DBID]
MLS000529092 [DBID]
SMR000121567 [DBID]
ZINC00269014 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 354.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 168.1±25.1 °C
Index of Refraction: 1.535
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.70
ACD/KOC (pH 5.5): 1098.86
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.58
ACD/KOC (pH 7.4): 1106.61
Polar Surface Area: 20 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 196.2±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000403  (Modified Grain method)
    Subcooled liquid VP: 0.00155 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):  41.28
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1596.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.842E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -5.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3662
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0260  (months      )
   Biowin4 (Primary Survey Model) :   3.2317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2575
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4506
 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):  0.207 Pa (0.00155 mm Hg)
  Log Koa (Koawin est  ): 8.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  8.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000524 
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.00652 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8093 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285.1
      Log Koc:  2.455 

 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 = 1.088 (BCF = 12.24)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4634  hours   (193.1 days)
    Half-Life from Model Lake : 5.068E+004  hours   (2112 days)

 Removal In Wastewater Treatment:
    Total removal:              11.15  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           4.15         1000       
   Water     14.2            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.971           1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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