ChemSpider 2D Image | 2-Methoxyphenyl 4-methyl-3-(4-morpholinylsulfonyl)benzoate | C19H21NO6S

2-Methoxyphenyl 4-methyl-3-(4-morpholinylsulfonyl)benzoate

  • Molecular FormulaC19H21NO6S
  • Average mass391.438 Da
  • Monoisotopic mass391.108948 Da
  • ChemSpider ID1102669

More details:

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

2-Methoxyphenyl 4-methyl-3-(4-morpholinylsulfonyl)benzoate [ACD/IUPAC Name]
2-methoxyphenyl 4-methyl-3-(morpholin-4-ylsulfonyl)benzoate
2-Methoxyphenyl-4-methyl-3-(4-morpholinylsulfonyl)benzoat [German] [ACD/IUPAC Name]
4-Méthyl-3-(4-morpholinylsulfonyl)benzoate de 2-méthoxyphényle [French] [ACD/IUPAC Name]
4-Methyl-3-(morpholine-4-sulfonyl)-benzoic acid 2-methoxy-phenyl ester
Benzoic acid, 4-methyl-3-(4-morpholinylsulfonyl)-, 2-methoxyphenyl ester [ACD/Index Name]
2-METHOXYPHENYL 4-METHYL-3-(MORPHOLINE-4-SULFONYL)BENZOATE
2-methoxyphenyl 4-methyl-3-(morpholinosulfonyl)benzoate

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

BAS 00680224 [DBID]
EU-0004891 [DBID]
ZINC01143156 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.2±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 99.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.57
ACD/KOC (pH 5.5): 983.99
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.57
ACD/KOC (pH 7.4): 983.99
Polar Surface Area: 91 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 299.5±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-010  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  11.77
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.345E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -10.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5746
   Biowin2 (Non-Linear Model)     :   0.7162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2663
   Biowin6 (MITI Non-Linear Model):   0.0475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6707
 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):  2.15E-006 Pa (1.61E-008 mm Hg)
  Log Koa (Koawin est  ): 12.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4 
       Octanol/air (Koa) model:  2.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5717 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1361
      Log Koc:  3.134 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.442E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.285  days   
  Kb Half-Life at pH 7:      32.854  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.525 (BCF = 33.53)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.338E+008  hours   (2.224E+007 days)
    Half-Life from Model Lake : 5.823E+009  hours   (2.426E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00132         2.77         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.239           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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