ChemSpider 2D Image | [(5-CHLORO-1-METHYL-6-OXOPYRIDAZIN-4-YL)SULFANYL]ACETIC ACID | C7H7ClN2O3S

[(5-CHLORO-1-METHYL-6-OXOPYRIDAZIN-4-YL)SULFANYL]ACETIC ACID

  • Molecular FormulaC7H7ClN2O3S
  • Average mass234.660 Da
  • Monoisotopic mass233.986588 Da
  • ChemSpider ID4984545

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

[(5-Chlor-1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
[(5-Chloro-1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(5-CHLORO-1-METHYL-6-OXOPYRIDAZIN-4-YL)SULFANYL]ACETIC ACID
2-[(5-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)sulfanyl]acetic acid
876715-31-0 [RN]
Acetic acid, 2-[(5-chloro-1,6-dihydro-1-methyl-6-oxo-4-pyridazinyl)thio]- [ACD/Index Name]
Acide [(5-chloro-1-méthyl-6-oxo-1,6-dihydro-4-pyridazinyl)sulfanyl]acétique [French] [ACD/IUPAC Name]
(5-Chloro-1-methyl-6-oxo-1,6-dihydro-pyridazin-4-ylsulfanyl)-acetic acid
2-((5-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)thio)acetic acid
2-(5-chloro-1-methyl-6-oxohydropyridazin-4-ylthio)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10142769 [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: 353.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.8±6.0 kJ/mol
Flash Point: 167.7±30.7 °C
Index of Refraction: 1.656
Molar Refractivity: 54.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 147.1±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
    Subcooled liquid VP: 6.21E-006 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):  2336
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9171e+005 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 :   3.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -12.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5971
   Biowin2 (Non-Linear Model)     :   0.1775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7941  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2586
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9941
 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):  0.000828 Pa (6.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2665 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.858 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.32
      Log Koc:  1.404 

 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 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.6E+011  hours   (1.083E+010 days)
    Half-Life from Model Lake : 2.836E+012  hours   (1.182E+011 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       9.46e-008       7.38         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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