ChemSpider 2D Image | (2,1,3-Benzothiadiazol-4-yloxy)acetic acid | C8H6N2O3S

(2,1,3-Benzothiadiazol-4-yloxy)acetic acid

  • Molecular FormulaC8H6N2O3S
  • Average mass210.210 Da
  • Monoisotopic mass210.009918 Da
  • ChemSpider ID572173

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

(2,1,3-Benzothiadiazol-4-yloxy)acetic acid [ACD/IUPAC Name]
(2,1,3-Benzothiadiazol-4-yloxy)essigsäure [German] [ACD/IUPAC Name]
(Benzo[1,2,5]thiadiazol-4-yloxy)-acetic acid
Acetic acid, 2-(2,1,3-benzothiadiazol-4-yloxy)- [ACD/Index Name]
Acide (2,1,3-benzothiadiazol-4-yloxy)acétique [French] [ACD/IUPAC Name]
2-(2,1,3-benzothiadiazol-4-yloxy)acetic acid
2-(2??,1,3-benzothiadiazol-4-yloxy)acetic acid
2-(2λ4,1,3-benzothiadiazol-4-yloxy)acetic acid
2-(benzo[c][1,2,5]thiadiazol-4-yloxy)acetic acid
29289-27-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00785106 [DBID]
BAS 00413397 [DBID]
MLS000080746 [DBID]
SMR000039041 [DBID]
TimTec1_006954 [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: 385.7±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 187.1±20.9 °C
    Index of Refraction: 1.692
    Molar Refractivity: 51.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): -1.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 78.6±3.0 dyne/cm
    Molar Volume: 134.6±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-006  (Modified Grain method)
    Subcooled liquid VP: 2.52E-005 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):  2.507e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36715 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 :   6.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -8.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8521
   Biowin2 (Non-Linear Model)     :   0.9486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0411  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5372
   Biowin6 (MITI Non-Linear Model):   0.4266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9406
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00336 Pa (2.52E-005 mm Hg)
  Log Koa (Koawin est  ): 9.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000893 
       Octanol/air (Koa) model:  0.000478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0312 
       Mackay model           :  0.0667 
       Octanol/air (Koa) model:  0.0368 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9932 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.049 (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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.41E+007  hours   (5.875E+005 days)
    Half-Life from Model Lake : 1.538E+008  hours   (6.409E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00143         3.13         1000       
   Water     36.7            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 593 hr

    Click to predict properties on the Chemicalize site


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