ChemSpider 2D Image | L-783483 | C22H21ClF3NO4S

L-783483

  • Molecular FormulaC22H21ClF3NO4S
  • Average mass487.920 Da
  • Monoisotopic mass487.083191 Da
  • ChemSpider ID8110825

More details:

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

{3-Chlor-4-[(3-{[7-propyl-3-(trifluormethyl)-1,2-benzoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}essigsäure [German] [ACD/IUPAC Name]
{3-Chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid [ACD/IUPAC Name]
Acide {3-chloro-4-[(3-{[7-propyl-3-(trifluorométhyl)-1,2-benzoxazol-6-yl]oxy}propyl)sulfanyl]phényl}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-chloro-4-[[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy]propyl]thio]- [ACD/Index Name]
L-783483
{3-Chloro-4-[3-(7-propyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-propylsulfanyl]-phenyl}-acetic acid
194608-77-0 [RN]
2-(3-chloro-4-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propylthio)phenyl)acetic acid
2-[3-chloro-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]acetic acid
CHEMBL23296
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 600.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 316.8±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 396.83
ACD/KOC (pH 5.5): 985.40
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 7.08
ACD/KOC (pH 7.4): 17.59
Polar Surface Area: 98 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 344.6±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) =  7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-012  (Modified Grain method)
    Subcooled liquid VP: 9.11E-010 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):  0.001782
       log Kow used: 7.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016978 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 :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1264
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5581  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1770
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1023
 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):  1.21E-007 Pa (9.11E-010 mm Hg)
  Log Koa (Koawin est  ): 18.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.7 
       Octanol/air (Koa) model:  6.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8955 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.051E+006
      Log Koc:  6.312 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+010  hours   (4.243E+008 days)
    Half-Life from Model Lake : 1.111E+011  hours   (4.629E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.000181        7.15         1000       
   Water     0.642           4.32e+003    1000       
   Soil      53.3            8.64e+003    1000       
   Sediment  46.1            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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