ChemSpider 2D Image | ethyl 2-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate | C21H19NO3S

ethyl 2-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC21H19NO3S
  • Average mass365.445 Da
  • Monoisotopic mass365.108551 Da
  • ChemSpider ID12515788

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(E)-[(2-Hydroxy-1-naphtyl)méthylène]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[(1E)-(2-hydroxy-1-naphthalenyl)methylene]amino]-, ethyl ester [ACD/Index Name]
ethyl 2-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
Ethyl 2-{(E)-[(2-hydroxy-1-naphthyl)methylene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl 2-{[(E)-(2-hydroxy-1-naphthyl)methylene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Ethyl-2-{(E)-[(2-hydroxy-1-naphthyl)methylen]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
(E)-ethyl 2-(((2-hydroxynaphthalen-1-yl)methylene)amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
2-[(2-Hydroxy-naphthalen-1-ylmethylene)-amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester
296242-76-7 [RN]
4H-cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[(2-hydroxy-1-naphthalenyl)methylene]amino]-, ethyl ester [ACD/Index Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 633.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 336.7±31.5 °C
    Index of Refraction: 1.669
    Molar Refractivity: 102.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.40
    ACD/LogD (pH 5.5): 5.73
    ACD/BCF (pH 5.5): 13369.55
    ACD/KOC (pH 5.5): 31220.35
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 10402.22
    ACD/KOC (pH 7.4): 24291.09
    Polar Surface Area: 87 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 275.9±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-011  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  0.3688
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.943E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -9.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9729
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0306
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1320
 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):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 15.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  601 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.1816 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.148E+006
      Log Koc:  6.060 

 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 = 3.548 (BCF = 3533)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.381E+008  hours   (1.409E+007 days)
    Half-Life from Model Lake : 3.689E+009  hours   (1.537E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.00938         1.87         1000       
   Water     5.7             900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  37.9            8.1e+003     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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