ChemSpider 2D Image | 5-amino-3-(4-methoxyphenyl)-7-methyl-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid methyl ester | C16H15N3O4S

5-amino-3-(4-methoxyphenyl)-7-methyl-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid methyl ester

  • Molecular FormulaC16H15N3O4S
  • Average mass345.373 Da
  • Monoisotopic mass345.078339 Da
  • ChemSpider ID643217

More details:

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

5-amino-3-(4-methoxyphenyl)-7-methyl-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid methyl ester
5-Amino-3-(4-méthoxyphényl)-7-méthyl-4-oxo-3,4-dihydrothiéno[3,4-d]pyridazine-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-amino-3-(4-methoxyphenyl)-7-methyl-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate [ACD/IUPAC Name]
Methyl-5-amino-3-(4-methoxyphenyl)-7-methyl-4-oxo-3,4-dihydrothieno[3,4-d]pyridazin-1-carboxylat [German] [ACD/IUPAC Name]
Thieno[3,4-d]pyridazine-1-carboxylic acid, 5-amino-3,4-dihydro-3-(4-methoxyphenyl)-7-methyl-4-oxo-, methyl ester [ACD/Index Name]
5-Amino-3-(4-methoxy-phenyl)-7-methyl-4-oxo-3,4-dihydro-thieno[3,4-d]pyridazine-1-carboxylic acid methyl ester
methyl 5-amino-3-(4-methoxyphenyl)-7-methyl-4-oxo-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate
methyl 7-amino-2-(4-methoxyphenyl)-5-methyl-1-oxo-2-hydrothiopheno[3,4-d]pyridazine-4-carboxylate

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

A4051/0172780 [DBID]
AG-205/11218312 [DBID]
MLS000699472 [DBID]
SMR000225545 [DBID]
ZINC00155491 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 561.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 89.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.08
ACD/KOC (pH 5.5): 397.93
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.08
ACD/KOC (pH 7.4): 397.94
Polar Surface Area: 122 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 236.4±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-011  (Modified Grain method)
    Subcooled liquid VP: 6.64E-009 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):  14.9
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -12.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7101
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1411
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0045
 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):  8.85E-007 Pa (6.64E-009 mm Hg)
  Log Koa (Koawin est  ): 15.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39 
       Octanol/air (Koa) model:  1.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1832 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  623.3
      Log Koc:  2.795 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.687 (BCF = 48.59)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.634E+011  hours   (6.807E+009 days)
    Half-Life from Model Lake : 1.782E+012  hours   (7.426E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1e-005          1.28         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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