ChemSpider 2D Image | Balsalazide | C17H15N3O6

Balsalazide

  • Molecular FormulaC17H15N3O6
  • Average mass357.318 Da
  • Monoisotopic mass357.096100 Da
  • ChemSpider ID10662422
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(E)-5-[[4-[[(2-Carboxyethyl)amino]carbonyl]phenyl]azo]-2-hydroxybenzoic acid
5-[(E)-{4-[(2-Carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
5-[(E)-{4-[(2-Carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid [ACD/IUPAC Name]
5221
Acide 5-[(E)-{4-[(2-carboxyéthyl)carbamoyl]phényl}diazényl]-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Balsalazide [Wiki]
balsalazidum [INN_la]
Benzoic acid, 5-[(E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy- [ACD/Index Name]
P80AL8J7ZP
(E)-5-((4-(((2-Carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 937 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      A07EC04 Wikidata Q347337
      GHS07 Biosynth Q-200672
      H302; H312; H332 Biosynth Q-200672
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200672
      Warning Biosynth Q-200672
    • Chemical Class:

      A monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-<locant>beta</locant>-alanine <ital>via</ital> an azo bond. ChEBI CHEBI:267413
    • Bio Activity:

      Balsalazide is an anti-inflammatory compound used in the treatment of Inflammatory Bowel Disease. MedChem Express
      Balsalazide is an anti-inflammatory compound used in the treatment of Inflammatory Bowel Disease.; IC50:; Target: Others; Balsalazide is a new 5-aminosalicylic acid (5-ASA) containing prodrug. MedChem Express HY-B0667
      Balsalazide is an anti-inflammatory compound used in the treatment of Inflammatory Bowel Disease.;IC50:;Target: Balsalazide is a new 5-aminosalicylic acid (5-ASA) containing prodrug. High dose balsalazide (3.0 g twice daily) was superior in maintaining remission in patients with ulcerative colitis compared with a low dose (1.5 g twice daily) or a standard dose of mesalazine (0.5 g three times daily). All three treatments were safe and well tolerated [1]. Balsalazide is approved for the treatment of mild-to-moderate active UC. It is efficacious for the induction of remission in mild to moderate UC and has a favorable safety profile, with the added advantages of greater efficacy of remission induction and rapidity of onset [2]. MedChem Express HY-B0667
      Others MedChem Express HY-B0667

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

Density: 1.4±0.1 g/cm3
Boiling Point: 729.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 395.0±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 90.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 62.5±7.0 dyne/cm
Molar Volume: 247.0±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-015  (Modified Grain method)
    Subcooled liquid VP: 7.41E-013 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):  11.51
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  337.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.474E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -19.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9111
   Biowin2 (Non-Linear Model)     :   0.0261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9179  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5086
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1852
 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):  9.88E-011 Pa (7.41E-013 mm Hg)
  Log Koa (Koawin est  ): 23.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+004 
       Octanol/air (Koa) model:  3.64E+010 
   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 =  17.4676 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1242
      Log Koc:  3.094 

 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: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.208E+018  hours   (1.337E+017 days)
    Half-Life from Model Lake :   3.5E+019  hours   (1.458E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       5.98e-009       14.7         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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