ChemSpider 2D Image | N'-(1-Ethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanehydrazide | C23H23N5O3S

N'-(1-Ethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanehydrazide

  • Molecular FormulaC23H23N5O3S
  • Average mass449.525 Da
  • Monoisotopic mass449.152161 Da
  • ChemSpider ID5231335

More details:

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

[1]Benzothieno[2,3-d]pyrimidine-3(4H)-acetic acid, 5,6,7,8-tetrahydro-α-methyl-4-oxo-, 2-(1-ethyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazide [ACD/Index Name]
N'-(1-Ethyl-2-oxo-1,2-dihydro-3H-indol-3-yliden)-2-(4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanhydrazid [German] [ACD/IUPAC Name]
N'-(1-Ethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanehydrazide [ACD/IUPAC Name]
N'-(1-Éthyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène)-2-(4-oxo-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-3(4H)-yl)propanehydrazide [French] [ACD/IUPAC Name]
853738-33-7 [RN]
N-[(1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)azamethyl]-2-(4-oxo(3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-3-yl))propanamide
N-[(1-ethyl-2-oxoindol-3-ylidene)amino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.754
Molar Refractivity: 122.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.23
ACD/KOC (pH 5.5): 669.51
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.12
ACD/KOC (pH 7.4): 668.30
Polar Surface Area: 123 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 300.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-017  (Modified Grain method)
    Subcooled liquid VP: 7.49E-014 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):  9.683
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.737E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -14.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0632
   Biowin2 (Non-Linear Model)     :   0.9594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9476  (months      )
   Biowin4 (Primary Survey Model) :   3.4730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3990
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4245
 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):  9.99E-012 Pa (7.49E-014 mm Hg)
  Log Koa (Koawin est  ): 16.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E+005 
       Octanol/air (Koa) model:  1.86E+004 
   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 =  75.5219 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.700 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    :  7.885E+004
      Log Koc:  4.897 

 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 = 1.275 (BCF = 18.83)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+013  hours   (4.421E+011 days)
    Half-Life from Model Lake : 1.157E+014  hours   (4.823E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.0159          3.4          1000       
   Water     14.8            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.142           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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