ChemSpider 2D Image | Diethyl 2-[(4-nitrobenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate | C20H21N3O7S

Diethyl 2-[(4-nitrobenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate

  • Molecular FormulaC20H21N3O7S
  • Average mass447.462 Da
  • Monoisotopic mass447.110016 Da
  • ChemSpider ID1688059

More details:

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

2-[(4-Nitrobenzoyl)amino]-4,7-dihydrothiéno[2,3-c]pyridine-3,6(5H)-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-[(4-nitrobenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate [ACD/IUPAC Name]
Diethyl-2-[(4-nitrobenzoyl)amino]-4,7-dihydrothieno[2,3-c]pyridin-3,6(5H)-dicarboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-c]pyridine-3,6(5H)-dicarboxylic acid, 4,7-dihydro-2-[(4-nitrobenzoyl)amino]-, diethyl ester [ACD/Index Name]
2-(4-Nitro-benzoylamino)-4,7-dihydro-5H-thieno[2,3-c]pyridine-3,6-dicarboxylic acid diethyl ester
3,6-diethyl 2-(4-nitrobenzamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
328540-60-9 [RN]
diethyl 2-(4-nitrobenzamido)-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
diethyl 2-(4-nitrobenzamido)-4,7-dihydrothieno[2,3-c]pyridine-3,6(5h)-dicarboxylate
diethyl 2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2042/0085821 [DBID]
BAS 00832149 [DBID]
BIM-0027473.P001 [DBID]
CBMicro_027464 [DBID]
ChemDiv1_020511 [DBID]
ZINC02914646 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 581.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.6±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 113.5±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 751.36
    ACD/KOC (pH 5.5): 3982.29
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 751.22
    ACD/KOC (pH 7.4): 3981.55
    Polar Surface Area: 159 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 316.0±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-013  (Modified Grain method)
    Subcooled liquid VP: 7.44E-011 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):  0.4622
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.611E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -14.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7480
   Biowin2 (Non-Linear Model)     :   0.9244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0052  (months      )
   Biowin4 (Primary Survey Model) :   3.6533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3389
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5120
 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):  9.92E-009 Pa (7.44E-011 mm Hg)
  Log Koa (Koawin est  ): 18.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  302 
       Octanol/air (Koa) model:  4.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3274 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2130
      Log Koc:  3.328 

 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 = 2.126 (BCF = 133.7)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.888E+013  hours   (7.866E+011 days)
    Half-Life from Model Lake :  2.06E+014  hours   (8.582E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       6.62e-006       3.01         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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