ChemSpider 2D Image | 4-(Butylamino)-N-(isopropylcarbamoyl)-3-pyridinesulfonamide | C13H22N4O3S

4-(Butylamino)-N-(isopropylcarbamoyl)-3-pyridinesulfonamide

  • Molecular FormulaC13H22N4O3S
  • Average mass314.404 Da
  • Monoisotopic mass314.141266 Da
  • ChemSpider ID1423197

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

3-Pyridinesulfonamide, 4-(butylamino)-N-[[(1-methylethyl)amino]carbonyl]- [ACD/Index Name]
4-(Butylamino)-N-(isopropylcarbamoyl)-3-pyridinesulfonamide [ACD/IUPAC Name]
4-(Butylamino)-N-(isopropylcarbamoyl)-3-pyridinesulfonamide [French] [ACD/IUPAC Name]
4-(Butylamino)-N-(isopropylcarbamoyl)-3-pyridinsulfonamid [German] [ACD/IUPAC Name]
1-[4-(butylamino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea
4-(butylamino)-3-({[(isopropylamino)carbonyl]amino}sulfonyl)pyridine
76255-54-4 [RN]
AC1LXGHL
AGN-PC-0K9FRA
CHEMBL1906814
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-333/25006298 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.544
    Molar Refractivity: 81.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 1.40
    ACD/KOC (pH 5.5): 14.51
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.69
    Polar Surface Area: 109 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 258.1±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) =  1.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  477.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
        Subcooled liquid VP: 9.89E-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):  937.7
           log Kow used: 1.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16797 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.11E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.868E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.21  (KowWin est)
      Log Kaw used:  -13.775  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.985
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3180
       Biowin2 (Non-Linear Model)     :   0.0408
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4536  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5361  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2909
       Biowin6 (MITI Non-Linear Model):   0.0013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2687
     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):  1.32E-005 Pa (9.89E-008 mm Hg)
      Log Koa (Koawin est  ): 14.985
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.228 
           Octanol/air (Koa) model:  237 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.892 
           Mackay model           :  0.948 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  25.4324 E-12 cm3/molecule-sec
          Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.047 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1049
          Log Koc:  3.021 
    
     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 = 0.231 (BCF = 1.702)
           log Kow used: 1.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.526E+012  hours   (1.052E+011 days)
        Half-Life from Model Lake : 2.756E+013  hours   (1.148E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  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       6.6e-008        10.1         1000       
       Water     37.9            900          1000       
       Soil      62              1.8e+003     1000       
       Sediment  0.0845          8.1e+003     0          
         Persistence Time: 1.1e+003 hr
    
    
    
    
                        

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