ChemSpider 2D Image | MFCD00335390 | C19H16N4O6S

MFCD00335390

  • Molecular FormulaC19H16N4O6S
  • Average mass428.418 Da
  • Monoisotopic mass428.079041 Da
  • ChemSpider ID145889

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

2-({4-[(6-Methoxy-3-pyridazinyl)sulfamoyl]phenyl}carbamoyl)benzoesäure [German] [ACD/IUPAC Name]
2-({4-[(6-Methoxy-3-pyridazinyl)sulfamoyl]phenyl}carbamoyl)benzoic acid [ACD/IUPAC Name]
Acide 2-({4-[(6-méthoxy-3-pyridazinyl)sulfamoyl]phényl}carbamoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[4-[[(6-methoxy-3-pyridazinyl)amino]sulfonyl]phenyl]amino]carbonyl]- [ACD/Index Name]
MFCD00335390
N-(4-(6-METHOXY-PYRIDAZIN-3-YLSULFAMOYL)-PHENYL)-PHTHALAMIC ACID
13010-46-3 [RN]
15145-43-4 [RN]
2-((4-(N-(6-methoxypyridazin-3-yl)sulfamoyl)phenyl)carbamoyl)benzoic acid
2-({4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02078125 [DBID]
CBDivE_002694 [DBID]
CBDivE_003182 [DBID]
EU-0011846 [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: 1.674
    Molar Refractivity: 105.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): -0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.65
    ACD/LogD (pH 7.4): -1.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 156 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 81.0±3.0 dyne/cm
    Molar Volume: 280.4±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-017  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  35.4
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.055 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 :   3.05E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.647E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -19.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0625
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2280  (months      )
   Biowin4 (Primary Survey Model) :   3.5199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2190
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3221
 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):  5.77E-012 Pa (4.33E-014 mm Hg)
  Log Koa (Koawin est  ): 21.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E+005 
       Octanol/air (Koa) model:  2.26E+009 
   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 =   8.8417 E-12 cm3/molecule-sec
      Half-Life =     1.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.517 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    :  97.49
      Log Koc:  1.989 

 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: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.973E+018  hours   (1.656E+017 days)
    Half-Life from Model Lake : 4.334E+019  hours   (1.806E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       1.1e-007        29           1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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