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Search term: MF = 'C_{17}H_{17}ClF_{2}O_{3}S'

ChemSpider 2D Image | 4-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)-3-methyl-1-butanol | C17H17ClF2O3S

4-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)-3-methyl-1-butanol

  • Molecular FormulaC17H17ClF2O3S
  • Average mass374.830 Da
  • Monoisotopic mass374.055511 Da
  • ChemSpider ID16067761

More details:






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

4-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)-3-methyl-1-butanol [ACD/IUPAC Name]
4-[(4-Chlorophényl)sulfonyl]-4-(2,5-difluorophényl)-3-méthyl-1-butanol [French] [ACD/IUPAC Name]
4-[(4-chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)-3-methylbutan-1-ol
4-[(4-Chlorphenyl)sulfonyl]-4-(2,5-difluorphenyl)-3-methyl-1-butanol [German] [ACD/IUPAC Name]
Benzenebutanol, δ-[(4-chlorophenyl)sulfonyl]-2,5-difluoro-γ-methyl- [ACD/Index Name]
4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-3-methyl-butan-1-ol
CHEMBL192356

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

Density: 1.4±0.1 g/cm3
Boiling Point: 525.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 271.7±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 223.05
ACD/KOC (pH 5.5): 1669.55
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 223.05
ACD/KOC (pH 7.4): 1669.55
Polar Surface Area: 63 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 276.9±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  3.222
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.623E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0746
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5103  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1046
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2618
 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):  6.29E-007 Pa (4.72E-009 mm Hg)
  Log Koa (Koawin est  ): 12.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77 
       Octanol/air (Koa) model:  2.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5377 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.262E+004
      Log Koc:  4.101 

 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 = 1.475 (BCF = 29.84)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.857E+007  hours   (4.107E+006 days)
    Half-Life from Model Lake : 1.075E+009  hours   (4.48E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.00431         8.69         1000       
   Water     4.61            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.805           3.89e+004    0          
     Persistence Time: 7.49e+003 hr




                    

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