ChemSpider 2D Image | Ethyl 3-[(E)-{[(benzyloxy)amino]methylene}amino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate | C20H22N4O3S

Ethyl 3-[(E)-{[(benzyloxy)amino]methylene}amino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID2046366

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

3-[(E)-{[(Benzyloxy)amino]méthylène}amino]-4-(diméthylamino)thiéno[2,3-b]pyridine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-(dimethylamino)-3-[(phenylmethoxyamino)methylideneamino]-2-thieno[2,3-b]pyridinecarboxylic acid ethyl ester
Ethyl 3-[(E)-{[(benzyloxy)amino]methylene}amino]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-[(E)-{[(benzyloxy)amino]methylen}amino]-4-(dimethylamino)thieno[2,3-b]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxylic acid, 4-(dimethylamino)-3-[[(1E)-[(phenylmethoxy)amino]methylene]amino]-, ethyl ester [ACD/Index Name]
341967-23-5 [RN]
ethyl 3-({[(benzyloxy)amino]methylidene}amino)-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate
ethyl 3-({[(benzyloxy)imino]methyl}amino)-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate
ethyl 3-[(E)-N'-(benzyloxy)imidamido]-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate
ETHYL-3-((((BENZYLOXY)IMINO)METHYL)AMINO)-4-(DIMETHYLAMINO)THIENO(2,3-B)PYRIDINE-2-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_002854 [DBID]
MLS000540451 [DBID]
SMR000125709 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 574.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.4±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 111.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 1.77
    ACD/KOC (pH 5.5): 10.40
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 10.78
    ACD/KOC (pH 7.4): 63.36
    Polar Surface Area: 104 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 316.0±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-011  (Modified Grain method)
    Subcooled liquid VP: 7.63E-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):  1.447
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6465.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -14.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6548
   Biowin2 (Non-Linear Model)     :   0.7322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2260  (months      )
   Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2126
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9027
 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):  1.02E-006 Pa (7.63E-009 mm Hg)
  Log Koa (Koawin est  ): 18.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95 
       Octanol/air (Koa) model:  7.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.0314 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.515E+006
      Log Koc:  6.180 

 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 = 2.307 (BCF = 202.8)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.907E+013  hours   (7.944E+011 days)
    Half-Life from Model Lake :  2.08E+014  hours   (8.666E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       4.94e-008       1.23         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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