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ChemSpider 2D Image | methyl 3-methanesulfonamidobenzoate | C9H11NO4S

methyl 3-methanesulfonamidobenzoate

  • Molecular FormulaC9H11NO4S
  • Average mass229.253 Da
  • Monoisotopic mass229.040878 Da
  • ChemSpider ID2084883

More details:

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

3-(methanesulfonamido)benzoic acid methyl ester
3-[(Méthylsulfonyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
32087-05-1 [RN]
Benzoic acid, 3-[(methylsulfonyl)amino]-, methyl ester [ACD/Index Name]
Methyl 3-[(methylsulfonyl)amino]benzoate [ACD/IUPAC Name]
methyl 3-methanesulfonamidobenzoate
Methyl-3-[(methylsulfonyl)amino]benzoat [German] [ACD/IUPAC Name]
3-[(METHYLSULFONYL)AMINO]-BENZOIC ACID METHYL ESTER
3-methanesulfonylaminobenzoic acid methyl ester
6SU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_001259 [DBID]
ZINC00143593 [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: 362.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.7±28.4 °C
Index of Refraction: 1.569
Molar Refractivity: 55.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.29
ACD/KOC (pH 5.5): 114.39
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.08
ACD/KOC (pH 7.4): 66.56
Polar Surface Area: 81 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 167.8±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000122 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):  4106
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -6.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8126
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8328  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4075
   Biowin6 (MITI Non-Linear Model):   0.2447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4671
 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):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 7.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  8.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.00067 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7134 E-12 cm3/molecule-sec
      Half-Life =     0.998 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.77
      Log Koc:  1.318 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.371E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.344  years  
  Kb Half-Life at pH 7:      23.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.088 (BCF = 1.225)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+005  hours   (4918 days)
    Half-Life from Model Lake : 1.288E+006  hours   (5.366E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.158           24           1000       
   Water     35              360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 585 hr

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