ChemSpider 2D Image | Methyl 2-[({[1-(2-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C19H19N5O4S2

Methyl 2-[({[1-(2-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC19H19N5O4S2
  • Average mass445.515 Da
  • Monoisotopic mass445.087830 Da
  • ChemSpider ID4991770

More details:

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

2-[(2-{[1-(2-Méthoxyphényl)-1H-tétrazol-5-yl]sulfanyl}acétyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[2-[[1-(2-methoxyphenyl)-1H-tetrazol-5-yl]thio]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-[({[1-(2-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-[({[1-(2-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-{2-[1-(2-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
874467-94-4 [RN]
methyl 2-(2-((1-(2-methoxyphenyl)-1H-tetrazol-5-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
methyl 2-(2-{[1-(2-methoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
methyl 2-{2-[1-(2-methoxyphenyl)-1,2,3,4-tetraazol-5-ylthio]acetylamino}-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate

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

ASN 11848605 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 480.17
ACD/KOC (pH 5.5): 2890.32
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 480.16
ACD/KOC (pH 7.4): 2890.23
Polar Surface Area: 162 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 288.7±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-014  (Modified Grain method)
    Subcooled liquid VP: 6.4E-012 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):  6.445
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.368E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -19.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1610
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0928  (months      )
   Biowin4 (Primary Survey Model) :   3.5794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0438
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2604
 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):  8.53E-010 Pa (6.4E-012 mm Hg)
  Log Koa (Koawin est  ): 22.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E+003 
       Octanol/air (Koa) model:  4.73E+009 
   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 =  83.9177 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.529 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    :  7.172E+004
      Log Koc:  4.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.457 (BCF = 28.64)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.543E+018  hours   (6.428E+016 days)
    Half-Life from Model Lake : 1.683E+019  hours   (7.013E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       1.16e-009       3.06         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement