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Search term: MF = 'C_{11}H_{15}NO_{6}S'
ChemSpider 2D Image | methyl 2-methyl-5-(morpholinosulfonyl)-3-furoate | C11H15NO6S

methyl 2-methyl-5-(morpholinosulfonyl)-3-furoate

  • Molecular FormulaC11H15NO6S
  • Average mass289.305 Da
  • Monoisotopic mass289.062012 Da
  • ChemSpider ID2024496

More details:

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

2-Méthyl-5-(4-morpholinylsulfonyl)-3-furoate de méthyle [French] [ACD/IUPAC Name]
3-Furancarboxylic acid, 2-methyl-5-(4-morpholinylsulfonyl)-, methyl ester [ACD/Index Name]
Methyl 2-methyl-5-(4-morpholinylsulfonyl)-3-furoate [ACD/IUPAC Name]
methyl 2-methyl-5-(morpholinosulfonyl)-3-furoate
Methyl-2-methyl-5-(4-morpholinylsulfonyl)-3-furoat [German] [ACD/IUPAC Name]
METHYL 2-METHYL-5-MORPHOLIN-4-YLSULFONYLFURAN-3-CARBOXYLATE

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

Maybridge4_004415 [DBID]
ZINC00114769 [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: 444.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 222.8±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 65.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 75.79
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.97
ACD/KOC (pH 7.4): 75.79
Polar Surface Area: 94 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 212.8±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-007  (Modified Grain method)
    Subcooled liquid VP: 1.25E-005 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):  6290
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.335E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -8.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4913
   Biowin2 (Non-Linear Model)     :   0.5319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3257
   Biowin6 (MITI Non-Linear Model):   0.1096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2761
 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):  0.00167 Pa (1.25E-005 mm Hg)
  Log Koa (Koawin est  ): 8.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.061 
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.5203 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.55
      Log Koc:  1.668 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.063E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.876  days   
  Kb Half-Life at pH 7:       1.064  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+007  hours   (4.191E+005 days)
    Half-Life from Model Lake : 1.097E+008  hours   (4.572E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00146         3.31         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

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