ChemSpider 2D Image | CP-85958 | C25H20FNO5S

CP-85958

  • Molecular FormulaC25H20FNO5S
  • Average mass465.493 Da
  • Monoisotopic mass465.104614 Da
  • ChemSpider ID8131736

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

134002-60-1 [RN]
3-({(3R,4R)-6-[(5-Fluor-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl}methyl)benzoesäure [German] [ACD/IUPAC Name]
3-({(3R,4R)-6-[(5-Fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl}methyl)benzoic acid [ACD/IUPAC Name]
Acide 3-({(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)méthoxy]-4-hydroxy-3,4-dihydro-2H-chromén-3-yl}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(3R,4R)-6-[(5-fluoro-2-benzothiazolyl)methoxy]-3,4-dihydro-4-hydroxy-2H-1-benzopyran-3-yl]methyl]- [ACD/Index Name]
CP-85958
CU98Q2IL7P
3-[(3R,4R)-6-(5-Fluoro-benzothiazol-2-ylmethoxy)-4-hydroxy-chroman-3-ylmethyl]-benzoic acid
3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
3-[6-(5-Fluoro-benzothiazol-2-ylmethoxy)-4-hydroxy-chroman-3-ylmethyl]-benzoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 680.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 365.4±31.5 °C
Index of Refraction: 1.694
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 136.47
ACD/KOC (pH 5.5): 508.50
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 3.62
ACD/KOC (pH 7.4): 13.51
Polar Surface Area: 117 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 320.9±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-017  (Modified Grain method)
    Subcooled liquid VP: 1.03E-014 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):  0.2798
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -17.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5885
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9192  (months      )
   Biowin4 (Primary Survey Model) :   3.2388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1050
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3389
 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):  1.37E-012 Pa (1.03E-014 mm Hg)
  Log Koa (Koawin est  ): 21.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+006 
       Octanol/air (Koa) model:  5.31E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.1546 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.758 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.737500 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.825 Hrs
   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    :  1236
      Log Koc:  3.092 

 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: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.285E+015  hours   (2.619E+014 days)
    Half-Life from Model Lake : 6.856E+016  hours   (2.857E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000153        0.619        1000       
   Water     8.18            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.49            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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