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Search term: MF = 'C_{16}H_{18}N_{4}O_{6}S_{2}'
ChemSpider 2D Image | N,N'-Bis(4-sulfamoylphenyl)succinamide | C16H18N4O6S2

N,N'-Bis(4-sulfamoylphenyl)succinamide

  • Molecular FormulaC16H18N4O6S2
  • Average mass426.467 Da
  • Monoisotopic mass426.066772 Da
  • ChemSpider ID3494238

More details:

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

Butanediamide, N1,N4-bis[4-(aminosulfonyl)phenyl]- [ACD/Index Name]
N,N'-bis(4-sulfamoylphenyl)butanediamide
N,N'-Bis(4-sulfamoylphenyl)succinamid [German] [ACD/IUPAC Name]
N,N'-Bis(4-sulfamoylphenyl)succinamide [ACD/IUPAC Name]
N,N'-Bis(4-sulfamoylphényl)succinamide [French] [ACD/IUPAC Name]
108788-16-5 [RN]
AC1N80FZ
AGN-PC-0L8L07
ARONIS003116
butanediamide, N,N'-bis[4-(aminosulfonyl)phenyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40675062 [DBID]
ZINC08398942 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 102.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.14
    ACD/LogD (pH 7.4): -0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.07
    Polar Surface Area: 195 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 79.7±3.0 dyne/cm
    Molar Volume: 274.4±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-018  (Modified Grain method)
    Subcooled liquid VP: 1.86E-014 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):  100.1
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  572.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.569E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -18.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9648
   Biowin2 (Non-Linear Model)     :   0.9118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1483  (months      )
   Biowin4 (Primary Survey Model) :   3.6433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1388
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0111
 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):  2.48E-012 Pa (1.86E-014 mm Hg)
  Log Koa (Koawin est  ): 18.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+006 
       Octanol/air (Koa) model:  9.2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7731 E-12 cm3/molecule-sec
      Half-Life =     0.993 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2034
      Log Koc:  3.308 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+017  hours   (7.542E+015 days)
    Half-Life from Model Lake : 1.975E+018  hours   (8.227E+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       9.7e-006        23.8         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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