ChemSpider 2D Image | MK-0752 | C21H21ClF2O4S

MK-0752

  • Molecular FormulaC21H21ClF2O4S
  • Average mass442.904 Da
  • Monoisotopic mass442.081726 Da
  • ChemSpider ID7979193

More details:

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

3-{4-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl}propanoic acid [ACD/IUPAC Name]
3-{4-[(4-Chlorphenyl)sulfonyl]-4-(2,5-difluorphenyl)cyclohexyl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{4-[(4-chlorophényl)sulfonyl]-4-(2,5-difluorophényl)cyclohexyl}propanoïque [French] [ACD/IUPAC Name]
cis-3-(4-((4-chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acid
Cyclohexanepropanoic acid, 4-[(4-chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)- [ACD/Index Name]
MK-0752
3-(4-((4-chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acid
3,5-Bis(tert-butyldiphenylsilyloxy)benzyl Alcohol
3-[4-(4-CHLOROBENZENESULFONYL)-4-(2,5-DIFLUOROPHENYL)CYCLOHEXYL]PROPANOIC ACID
3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

952578-68-6; 471905-41-6 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 616.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 326.9±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 221.61
ACD/KOC (pH 5.5): 977.56
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 3.54
ACD/KOC (pH 7.4): 15.63
Polar Surface Area: 80 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 325.4±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-011  (Modified Grain method)
    Subcooled liquid VP: 3.11E-009 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):  0.05443
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56326 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 :   2.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -10.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3770
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3524  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0681
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7703
 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):  4.15E-007 Pa (3.11E-009 mm Hg)
  Log Koa (Koawin est  ): 15.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23 
       Octanol/air (Koa) model:  1.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1665 E-12 cm3/molecule-sec
      Half-Life =     0.755 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.372E+005
      Log Koc:  5.137 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.092E+008  hours   (2.122E+007 days)
    Half-Life from Model Lake : 5.554E+009  hours   (2.314E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00117         18.1         1000       
   Water     1.61            4.32e+003    1000       
   Soil      65.9            8.64e+003    1000       
   Sediment  32.5            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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