ChemSpider 2D Image | R 11302 | C10H9FO3

R 11302

  • Molecular FormulaC10H9FO3
  • Average mass196.175 Da
  • Monoisotopic mass196.053574 Da
  • ChemSpider ID91589

More details:

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

206-679-1 [EINECS]
3-(4-Fluorobenzoyl)propanoic acid
3-(4-FLUOROBENZOYL)PROPIONIC ACID
366-77-8 [RN]
4-(4-Fluorophenyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(4-Fluorphenyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(4-fluorophényl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-fluoro-γ-oxo- [ACD/Index Name]
Haloperidol metabolite III
R 11302
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00002793 [DBID]
V2Z6N6JC9Z [DBID]
176478_ALDRICH [DBID]
CCRIS 4693 [DBID]
EU-0099945 [DBID]
Maybridge1_000099 [DBID]
MixCom1_000187 [DBID]
NSC 408180 [DBID]
NSC408180 [DBID]
UNII:V2Z6N6JC9Z [DBID]
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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: 374.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 180.3±22.3 °C
Index of Refraction: 1.529
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.43
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 152.8±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000597 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):  4704
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-010  atm-m3/mole
   Group Method:   4.25E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.981E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -8.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0763
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9415  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5765
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3012
 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):  0.0796 Pa (0.000597 mm Hg)
  Log Koa (Koawin est  ): 9.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E-005 
       Octanol/air (Koa) model:  0.00221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00136 
       Mackay model           :  0.00301 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3401 E-12 cm3/molecule-sec
      Half-Life =     1.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.48
      Log Koc:  1.130 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.93E+007  hours   (8.04E+005 days)
    Half-Life from Model Lake : 2.105E+008  hours   (8.771E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000469        40.5         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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