ChemSpider 2D Image | 2-Phenoxyethyl 2-chloro-5-(4-morpholinylsulfonyl)benzoate | C19H20ClNO6S

2-Phenoxyethyl 2-chloro-5-(4-morpholinylsulfonyl)benzoate

  • Molecular FormulaC19H20ClNO6S
  • Average mass425.883 Da
  • Monoisotopic mass425.069977 Da
  • ChemSpider ID1959239

More details:

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

2-Chloro-5-(4-morpholinylsulfonyl)benzoate de 2-phénoxyéthyle [French] [ACD/IUPAC Name]
2-Phenoxyethyl 2-chloro-5-(4-morpholinylsulfonyl)benzoate [ACD/IUPAC Name]
2-Phenoxyethyl-2-chlor-5-(4-morpholinylsulfonyl)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-(4-morpholinylsulfonyl)-, 2-phenoxyethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 602.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.0±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 104.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.66
ACD/KOC (pH 5.5): 1469.67
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 186.66
ACD/KOC (pH 7.4): 1469.67
Polar Surface Area: 91 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 310.6±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-011  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  2.525
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.456E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -10.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4492
   Biowin2 (Non-Linear Model)     :   0.4117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1468  (months      )
   Biowin4 (Primary Survey Model) :   3.3692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2352
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4469
 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):  7.19E-007 Pa (5.39E-009 mm Hg)
  Log Koa (Koawin est  ): 14.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  41.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2637 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2672
      Log Koc:  3.427 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.685E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.283  days   
  Kb Half-Life at pH 7:      82.829  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.935 (BCF = 86.13)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.163E+009  hours   (1.318E+008 days)
    Half-Life from Model Lake : 3.451E+010  hours   (1.438E+009 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       0.000453        2.44         1000       
   Water     9.39            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.661           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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