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ChemSpider 2D Image | acetazolamide | C4H6N4O3S2

acetazolamide

  • Molecular FormulaC4H6N4O3S2
  • Average mass222.245 Da
  • Monoisotopic mass221.988129 Da
  • ChemSpider ID1909

More details:



Featured data source



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

(1Z)-N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidic acid [ACD/IUPAC Name]
(1Z)-N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidsäure [German] [ACD/IUPAC Name]
200-440-5 [EINECS]
59-66-5 [RN]
5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
Acetamide, N-(5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl)-
Acetamide, N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
acetazolamida [Spanish] [INN]
acetazolamide [BAN] [INN] [JAN] [Wiki]
acétazolamide [French] [INN]
More...

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

481 [DBID]
O3FX965V0I [DBID]
A6011_SIAL [DBID]
AI3-52458 [DBID]
AIDS047881 [DBID]
AIDS-047881 [DBID]
BAS 01585728 [DBID]
C06805 [DBID]
CCRIS 5811 [DBID]
CHEBI:27690 [DBID]
More...

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

Density: 2.0±0.1 g/cm3
Boiling Point: 514.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 264.8±25.4 °C
Index of Refraction: 1.811
Molar Refractivity: 47.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.93
ACD/LogD (pH 7.4): -3.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 99.4±7.0 dyne/cm
Molar Volume: 110.6±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) =  -0.72
    Log Kow (Exper. database match) =  -0.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-010  (Modified Grain method)
    MP  (exp database):  260.5 deg C
    Subcooled liquid VP: 2.49E-007 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):  2735
       log Kow used: -0.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  980 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  980.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.078E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (exp database)
  Log Kaw used:  -14.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8519
   Biowin2 (Non-Linear Model)     :   0.9272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1780
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1886
 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):  3.32E-005 Pa (2.49E-007 mm Hg)
  Log Koa (Koawin est  ): 13.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0904 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8020 E-12 cm3/molecule-sec
      Half-Life =    13.337 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.26 (expkow database)

 Volatilization from Water:
    Henry LC:  1.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.234E+012  hours   (2.598E+011 days)
    Half-Life from Model Lake : 6.801E+013  hours   (2.834E+012 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       5.76e-008       320          1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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