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Search term: MF = 'C_{19}H_{19}ClO_{5}S'
ChemSpider 2D Image | 2-(4-Isopropylphenyl)-2-oxoethyl 4-chloro-3-(methylsulfonyl)benzoate | C19H19ClO5S

2-(4-Isopropylphenyl)-2-oxoethyl 4-chloro-3-(methylsulfonyl)benzoate

  • Molecular FormulaC19H19ClO5S
  • Average mass394.869 Da
  • Monoisotopic mass394.064178 Da
  • ChemSpider ID11095915

More details:

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

2-(4-Isopropylphenyl)-2-oxoethyl 4-chloro-3-(methylsulfonyl)benzoate [ACD/IUPAC Name]
2-(4-Isopropylphenyl)-2-oxoethyl-4-chlor-3-(methylsulfonyl)benzoat [German] [ACD/IUPAC Name]
4-Chloro-3-(méthylsulfonyl)benzoate de 2-(4-isopropylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-3-(methylsulfonyl)-, 2-[4-(1-methylethyl)phenyl]-2-oxoethyl ester [ACD/Index Name]
2-(4-ISOPROPYLPHENYL)-2-OXOETHYL 4-CHLORO-3-METHANESULFONYLBENZOATE
2-OXO-2-[4-(PROPAN-2-YL)PHENYL]ETHYL 4-CHLORO-3-METHANESULFONYLBENZOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 596.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.3±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 607.71
ACD/KOC (pH 5.5): 3421.13
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 607.71
ACD/KOC (pH 7.4): 3421.13
Polar Surface Area: 86 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 307.0±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-010  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  4.632
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.565E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6128
   Biowin2 (Non-Linear Model)     :   0.3988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1628  (months      )
   Biowin4 (Primary Survey Model) :   3.2509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1035
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7483
 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):  5.01E-006 Pa (3.76E-008 mm Hg)
  Log Koa (Koawin est  ): 12.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7679 E-12 cm3/molecule-sec
      Half-Life =     1.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3173
      Log Koc:  3.501 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.398E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.377  hours  
  Kb Half-Life at pH 7:       1.824  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.031 (BCF = 10.75)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+008  hours   (4.447E+006 days)
    Half-Life from Model Lake : 1.164E+009  hours   (4.852E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.00178         29.3         1000       
   Water     9.55            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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