ChemSpider 2D Image | MFCD00272697 | C12H16N2O5S

MFCD00272697

  • Molecular FormulaC12H16N2O5S
  • Average mass300.331 Da
  • Monoisotopic mass300.078003 Da
  • ChemSpider ID140373

More details:

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

2224-10-4 [RN]
4-[(Butylcarbamoyl)sulfamoyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(Butylcarbamoyl)sulfamoyl]benzoic acid [ACD/IUPAC Name]
4-Carboxy Tolbutamide
Acide 4-[(butylcarbamoyl)sulfamoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(butylamino)carbonyl]amino]sulfonyl]- [ACD/Index Name]
Carboxytolbutamide
MFCD00272697
N-Butyl-N??-(4-carboxyphenylsulfonyl)urea
[2224-10-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

JGR4FM80VY [DBID]
2224104 [DBID]
UNII:JGR4FM80VY [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.558
    Molar Refractivity: 72.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): -0.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 224.5±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  399.2
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.873 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -12.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8899
   Biowin2 (Non-Linear Model)     :   0.9530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9217  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3772
   Biowin6 (MITI Non-Linear Model):   0.1289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4006
 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):  2.68E-006 Pa (2.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12 
       Octanol/air (Koa) model:  71.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1137 E-12 cm3/molecule-sec
      Half-Life =     1.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.34
      Log Koc:  1.905 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.196E+011  hours   (9.151E+009 days)
    Half-Life from Model Lake : 2.396E+012  hours   (9.983E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       5.91e-006       25.4         1000       
   Water     26              360          1000       
   Soil      74              720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 680 hr

    Click to predict properties on the Chemicalize site


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