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Search term: MF = 'C_{12}H_{14}N_{4}O_{3}S'

ChemSpider 2D Image | MFCD00869228 | C12H14N4O3S

MFCD00869228

  • Molecular FormulaC12H14N4O3S
  • Average mass294.330 Da
  • Monoisotopic mass294.078674 Da
  • ChemSpider ID13158

More details:






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

213-514-7 [EINECS]
4-Amino-N-(6-ethoxy-3-pyridazinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(6-éthoxy-3-pyridazinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(6-ethoxy-3-pyridazinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
963-14-4 [RN]
Benzenesulfonamide, 4-amino-N-(6-ethoxy-3-pyridazinyl)- [ACD/Index Name]
MFCD00869228
N-1-(6-Ethoxy-3-pyridazinyl)sulfanilamide
Sulfaethoxypyridazine
4-AMINO-N-(6-ETHOXYPYRIDAZIN-3-YL)BENZENE-1-SULFONAMIDE
More...

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

880RIW1DED [DBID]
BRN 0286161 [DBID]
UNII:880RIW1DED [DBID]
UNII-880RIW1DED [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 565.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.0±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 74.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 42.25
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.57
Polar Surface Area: 116 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 207.8±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-010  (Modified Grain method)
    MP  (exp database):  183 deg C
    Subcooled liquid VP: 2.5E-008 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):  3416
       log Kow used: 0.69 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1100 mg/L (37 deg C)
        Exper. Ref:  MERCK INDEX (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2300.6 mg/L
    Wat Sol (Exper. database match) =  1100.00
       Exper. Ref:  MERCK INDEX (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.394E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -11.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5056
   Biowin2 (Non-Linear Model)     :   0.3038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0268
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1101
 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):  3.33E-006 Pa (2.5E-008 mm Hg)
  Log Koa (Koawin est  ): 12.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5404 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248
      Log Koc:  2.395 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.199E+010  hours   (1.333E+009 days)
    Half-Life from Model Lake :  3.49E+011  hours   (1.454E+010 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       9.66e-006       7.65         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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