ChemSpider 2D Image | Ethyl 5-amino-4-oxo-3-phenyl-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate | C15H13N3O3S

Ethyl 5-amino-4-oxo-3-phenyl-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate

  • Molecular FormulaC15H13N3O3S
  • Average mass315.347 Da
  • Monoisotopic mass315.067749 Da
  • ChemSpider ID562646

More details:

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

5-Amino-4-oxo-3-phényl-3,4-dihydrothiéno[3,4-d]pyridazine-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Amino-4-oxo-3-phenyl-3,4-dihydro-thieno[3,4-d]pyridazine-1-carboxylic acid ethyl ester
Ethyl 5-amino-4-oxo-3-phenyl-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate [ACD/IUPAC Name]
Ethyl-5-amino-4-oxo-3-phenyl-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-4-oxo-3-phenyl-, ethyl ester [ACD/Index Name]
123542-47-2 [RN]
AC1LDGR2
AC1Q34EJ
CHEMBL461431
ethyl 5-amino-4-oxo-3-phenyl-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-153/31085067 [DBID]
BAS 06046551 [DBID]
MLS000034832 [DBID]
SMR000013604 [DBID]
ZINC00563211 [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: 517.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.6±32.9 °C
    Index of Refraction: 1.704
    Molar Refractivity: 83.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.56
    ACD/KOC (pH 5.5): 466.40
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.56
    ACD/KOC (pH 7.4): 466.40
    Polar Surface Area: 113 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 61.1±7.0 dyne/cm
    Molar Volume: 215.5±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-010  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  29.46
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3911 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 :   1.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.732E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -11.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6659
   Biowin2 (Non-Linear Model)     :   0.9243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0592
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3221
 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):  3.53E-006 Pa (2.65E-008 mm Hg)
  Log Koa (Koawin est  ): 14.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  40.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4351 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  976.8
      Log Koc:  2.990 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.581 (BCF = 38.1)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.702E+009  hours   (3.209E+008 days)
    Half-Life from Model Lake : 8.402E+010  hours   (3.501E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       4.99e-005       5.65         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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