ChemSpider 2D Image | BAY 38-7271 | C20H21F3O5S

BAY 38-7271

  • Molecular FormulaC20H21F3O5S
  • Average mass430.438 Da
  • Monoisotopic mass430.106171 Da
  • ChemSpider ID8021275
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-[[(2R)-2,3-dihydro-2-(hydroxymethyl)-1H-inden-4-yl]oxy]phenyl ester [ACD/Index Name]
3-{[(2R)-2-(Hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy}phenyl 4,4,4-trifluoro-1-butanesulfonate [ACD/IUPAC Name]
3-{[(2R)-2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy}phenyl 4,4,4-trifluorobutane-1-sulfonate
3-{[(2R)-2-(Hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy}phenyl-4,4,4-trifluor-1-butansulfonat [German] [ACD/IUPAC Name]
4,4,4-Trifluoro-1-butanesulfonate de 3-{[(2R)-2-(hydroxyméthyl)-2,3-dihydro-1H-indén-4-yl]oxy}phényle [French] [ACD/IUPAC Name]
BAY 38-7271 [Wiki]
KN-38-7271
(-)-(R)-3-(2-Hydroxymethylindanyl-4-oxy)phenyl-4,4,4-trifluorobutyl-1-sulfonate
[3-[(2R)-2-(hydroxymethyl)indan-4-yl]oxyphenyl] 4,4,4-trifluorobutane-1-sulfonate
[3-[[(2R)-2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 527.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.6±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 767.34
ACD/KOC (pH 5.5): 4042.73
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 767.34
ACD/KOC (pH 7.4): 4042.73
Polar Surface Area: 81 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 318.6±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.1529
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061203 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.630E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -7.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3128
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8368  (months      )
   Biowin4 (Primary Survey Model) :   3.1589  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1411
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4480
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 12.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  0.661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 457.2468 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.842 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.287506 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.634 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.998E+004
      Log Koc:  4.602 

 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 = 2.358 (BCF = 227.8)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.021E+006  hours   (8.421E+004 days)
    Half-Life from Model Lake : 2.205E+007  hours   (9.187E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.00296         0.125        1000       
   Water     10.2            1.44e+003    1000       
   Soil      69              2.88e+003    1000       
   Sediment  20.8            1.3e+004     0          
     Persistence Time: 2.01e+003 hr




                    

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