ChemSpider 2D Image | trans-(R)-sulindac | C20H17FO3S

trans-(R)-sulindac

  • Molecular FormulaC20H17FO3S
  • Average mass356.411 Da
  • Monoisotopic mass356.088257 Da
  • ChemSpider ID10035584
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(1E)-5-Fluor-2-methyl-1-{4-[(R)-methylsulfinyl]benzyliden}-1H-inden-3-yl]essigsäure [German] [ACD/IUPAC Name]
[(1E)-5-Fluoro-2-methyl-1-{4-[(R)-methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid [ACD/IUPAC Name]
1316775-71-9 [RN]
1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-[(R)-(1R)-methylsulfinyl]phenyl]methylene]-, (1E)- [ACD/Index Name]
Acide [(1E)-5-fluoro-2-méthyl-1-{4-[(R)-méthylsulfinyl]benzylidène}-1H-indén-3-yl]acétique [French] [ACD/IUPAC Name]
trans-(R)-sulindac
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylene]-1-indenyl]acetic acid
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylene]inden-1-yl]acetic acid
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]ethanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

85J4RRY34N [DBID]
UNII:85J4RRY34N [DBID]
UNII-85J4RRY34N [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 581.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 305.6±30.1 °C
Index of Refraction: 1.673
Molar Refractivity: 96.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 11.79
ACD/KOC (pH 5.5): 89.18
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.47
Polar Surface Area: 74 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 256.7±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) =  4.28
    Log Kow (Exper. database match) =  3.42
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-010  (Modified Grain method)
    MP  (exp database):  183 deg C
    Subcooled liquid VP: 1.36E-008 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):  16.89
       log Kow used: 3.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3000 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.789 mg/L
    Wat Sol (Exper. database match) =  3000.00
       Exper. Ref:  MERCK INDEX (1996); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.468E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (exp database)
  Log Kaw used:  -13.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1594
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0357
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1482
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  1.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.9680 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.005 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant = 59136.480469 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.028 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.905E+004
      Log Koc:  4.280 

 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: 3.42 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.843E+011  hours   (3.684E+010 days)
    Half-Life from Model Lake : 9.646E+012  hours   (4.019E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       3.41e-007       0.000465     1000       
   Water     11.8            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.71            8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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