ChemSpider 2D Image | [2-(1,2,3-Benzothiadiazol-5-yl)-7-chloro-4-oxo-1,2,3,4-tetrahydro-1-phthalazinyl]acetic acid | C16H11ClN4O3S

[2-(1,2,3-Benzothiadiazol-5-yl)-7-chloro-4-oxo-1,2,3,4-tetrahydro-1-phthalazinyl]acetic acid

  • Molecular FormulaC16H11ClN4O3S
  • Average mass374.802 Da
  • Monoisotopic mass374.024048 Da
  • ChemSpider ID164361

More details:

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

[2-(1,2,3-Benzothiadiazol-5-yl)-7-chlor-4-oxo-1,2,3,4-tetrahydro-1-phthalazinyl]essigsäure [German] [ACD/IUPAC Name]
[2-(1,2,3-Benzothiadiazol-5-yl)-7-chloro-4-oxo-1,2,3,4-tetrahydro-1-phthalazinyl]acetic acid [ACD/IUPAC Name]
1-Phthalazineacetic acid, 2-(1,2,3-benzothiadiazol-5-yl)-7-chloro-1,2,3,4-tetrahydro-4-oxo- [ACD/Index Name]
Acide [2-(1,2,3-benzothiadiazol-5-yl)-7-chloro-4-oxo-1,2,3,4-tétrahydro-1-phtalazinyl]acétique [French] [ACD/IUPAC Name]
2-(1,2,3-BENZOTHIADIAZOL-5-YL)-7-CHLORO-4-HYDROXY-1,2- DIHYDROPHTHALAZIN- 1-YLACETIC ACID
2-(1,2,3-Benzothiadiazol-5-yl)-7-chloro-4-hydroxy-1,2-dihydrophthalazin-1-ylacetic acid
2-[2-(1,2,3-benzothiadiazol-5-yl)-7-chloro-4-oxo-1,3-dihydrophthalazin-1-yl]acetic acid
57410-31-8 [RN]
63681-02-7 [RN]

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

Bts 39542 [DBID]
BTS-39542 [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: 1.714
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.29
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 238.2±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-014  (Modified Grain method)
    Subcooled liquid VP: 8.64E-012 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):  138.2
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30421 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines-acid
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.281E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -16.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5304
   Biowin2 (Non-Linear Model)     :   0.0287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4885
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5668
 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):  1.15E-009 Pa (8.64E-012 mm Hg)
  Log Koa (Koawin est  ): 18.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+003 
       Octanol/air (Koa) model:  1.33E+006 
   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 = 130.2930 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   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    :  1408
      Log Koc:  3.149 

 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: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.376E+015  hours   (1.823E+014 days)
    Half-Life from Model Lake : 4.774E+016  hours   (1.989E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       5.45e-007       1.81         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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