ChemSpider 2D Image | 1-(1,1-dioxidotetrahydro-3-thienyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxylic acid | C9H12N2O5S

1-(1,1-dioxidotetrahydro-3-thienyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxylic acid

  • Molecular FormulaC9H12N2O5S
  • Average mass260.267 Da
  • Monoisotopic mass260.046692 Da
  • ChemSpider ID2412819

More details:






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

1-(1,1-dioxidotetrahydro-3-thienyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxylic acid
1-(1,1-Dioxidotetrahydro-3-thiophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazincarbonsäure [German] [ACD/IUPAC Name]
1-(1,1-Dioxidotetrahydro-3-thiophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxylic acid [ACD/IUPAC Name]
1-(1,1-dioxidotetrahydrothien-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
1,4,5,6-Tetrahydro-6-oxo-1-(tetrahydro-1,1-dioxido-3-thienyl)-3-pyridazinecarboxylic acid
3-Pyridazinecarboxylic acid, 1,4,5,6-tetrahydro-6-oxo-1-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
732291-88-2 [RN]
Acide 1-(1,1-dioxydotétrahydro-3-thiophényl)-6-oxo-1,4,5,6-tétrahydro-3-pyridazinecarboxylique [French] [ACD/IUPAC Name]
MFCD04633433 [MDL number]
[732291-88-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11580510 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 559.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.1±6.0 kJ/mol
Flash Point: 292.3±32.9 °C
Index of Refraction: 1.715
Molar Refractivity: 58.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -3.57
ACD/LogD (pH 5.5): -5.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 80.8±7.0 dyne/cm
Molar Volume: 148.2±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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-009  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  1.784e+004
       log Kow used: -1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.525E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -13.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6963
   Biowin2 (Non-Linear Model)     :   0.4890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9886  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2301
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4622
 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):  3.2E-005 Pa (2.4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.772 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9377 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.71
      Log Koc:  1.137 

 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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.512E+012  hours   (1.047E+011 days)
    Half-Life from Model Lake :  2.74E+013  hours   (1.142E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.12e-008       6.27         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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