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Search term: MF = 'C_{13}H_{12}FNO_{3}S'
ChemSpider 2D Image | 7a-(4-Fluorophenyl)-5-oxohexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid | C13H12FNO3S

7a-(4-Fluorophenyl)-5-oxohexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

  • Molecular FormulaC13H12FNO3S
  • Average mass281.303 Da
  • Monoisotopic mass281.052185 Da
  • ChemSpider ID2914512

More details:

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

1009269-94-6 [RN]
7a-(4-fluorophenyl)-5-oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
7a-(4-Fluorophenyl)-5-oxohexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid [ACD/IUPAC Name]
7a-(4-Fluorphenyl)-5-oxohexahydropyrrolo[2,1-b][1,3]thiazol-3-carbonsäure [German] [ACD/IUPAC Name]
Acide 7a-(4-fluorophényl)-5-oxohexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylique [French] [ACD/IUPAC Name]
Pyrrolo[2,1-b]thiazole-3-carboxylic acid, 7a-(4-fluorophenyl)hexahydro-5-oxo- [ACD/Index Name]
MFCD04623041 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 518.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 267.5±30.1 °C
Index of Refraction: 1.665
Molar Refractivity: 68.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 185.3±5.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-008  (Modified Grain method)
    Subcooled liquid VP: 9.01E-007 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):  35.4
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4450.8 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 :   9.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -10.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0975
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8929  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3725
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5816
 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):  0.00012 Pa (9.01E-007 mm Hg)
  Log Koa (Koawin est  ): 13.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  7.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9999 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418
      Log Koc:  2.621 

 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: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+009  hours   (4.214E+007 days)
    Half-Life from Model Lake : 1.103E+010  hours   (4.597E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.64e-005       10.3         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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