ChemSpider 2D Image | 3-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-3-oxopropyl}-1,3-benzoxazol-2(3H)-one | C20H20FN3O3

3-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-3-oxopropyl}-1,3-benzoxazol-2(3H)-one

  • Molecular FormulaC20H20FN3O3
  • Average mass369.389 Da
  • Monoisotopic mass369.148865 Da
  • ChemSpider ID4393397

More details:






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

2(3H)-Benzoxazolone, 3-[3-[4-(4-fluorophenyl)-1-piperazinyl]-3-oxopropyl]- [ACD/Index Name]
3-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-3-oxopropyl}-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
3-{3-[4-(4-Fluorophényl)-1-pipérazinyl]-3-oxopropyl}-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
3-{3-[4-(4-Fluorphenyl)-1-piperazinyl]-3-oxopropyl}-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
3-(3-(4-(4-fluorophenyl)piperazin-1-yl)-3-oxopropyl)benzo[d]oxazol-2(3H)-one
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
3-{3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-1,3-benzoxazol-2(3H)-one
3-{3-[4-(4-fluorophenyl)piperazinyl]-3-oxopropyl}-3-hydrobenzoxazol-2-one
332131-00-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_002967 [DBID]
MLS000102022 [DBID]
SMR000017047 [DBID]
ZINC04061278 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 582.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.3±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.53
ACD/KOC (pH 5.5): 491.93
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.72
ACD/KOC (pH 7.4): 494.24
Polar Surface Area: 53 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 277.9±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-011  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  19.87
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -10.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1539
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6202  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1276
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9982
 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):  8.31E-007 Pa (6.23E-009 mm Hg)
  Log Koa (Koawin est  ): 13.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61 
       Octanol/air (Koa) model:  3.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.5571 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 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    :  2427
      Log Koc:  3.385 

 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 = 1.442 (BCF = 27.69)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+009  hours   (5.102E+007 days)
    Half-Life from Model Lake : 1.336E+010  hours   (5.566E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.000452        1.94         1000       
   Water     8.69            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.143           3.89e+004    0          
     Persistence Time: 5.69e+003 hr




                    

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