ChemSpider 2D Image | methyl 4-{[4-(carbamimidoylsulfamoyl)phenyl]amino}-4-oxobutanoate | C12H16N4O5S

methyl 4-{[4-(carbamimidoylsulfamoyl)phenyl]amino}-4-oxobutanoate

  • Molecular FormulaC12H16N4O5S
  • Average mass328.344 Da
  • Monoisotopic mass328.084137 Da
  • ChemSpider ID1453513

More details:

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

4-({4-[(Diaminométhylène)sulfamoyl]phényl}amino)-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[4-[[(aminoiminomethyl)amino]sulfonyl]phenyl]amino]-4-oxo-, methyl ester
Butanoic acid, 4-[[4-[[(diaminomethylene)amino]sulfonyl]phenyl]amino]-4-oxo-, methyl ester [ACD/Index Name]
Methyl 4-({4-[(diaminomethylene)sulfamoyl]phenyl}amino)-4-oxobutanoate [ACD/IUPAC Name]
methyl 4-{[4-(carbamimidoylsulfamoyl)phenyl]amino}-4-oxobutanoate
Methyl-4-({4-[(diaminomethylen)sulfamoyl]phenyl}amino)-4-oxobutanoat [German] [ACD/IUPAC Name]
331749-52-1 [RN]
AC1LYR5R
AGN-PC-0K9YQO
AKOS022082613
More...

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

ZINC02254492 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 77.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): -0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.68
    ACD/LogD (pH 7.4): -0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.68
    Polar Surface Area: 162 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 62.5±7.0 dyne/cm
    Molar Volume: 220.8±7.0 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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-011  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  649.4
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7145e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -18.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9756
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8084  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3378
   Biowin6 (MITI Non-Linear Model):   0.0943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0307
 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):  4.47E-007 Pa (3.35E-009 mm Hg)
  Log Koa (Koawin est  ): 18.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72 
       Octanol/air (Koa) model:  3.4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8630 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.5
      Log Koc:  2.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.700  days   
  Kb Half-Life at pH 7:       4.646  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+017  hours   (4.25E+015 days)
    Half-Life from Model Lake : 1.113E+018  hours   (4.637E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       5.83e-011       5.48         1000       
   Water     46.1            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


    Advertisement