ChemSpider 2D Image | 2-[(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl 4-fluorobenzoate | C17H13FN2O3S

2-[(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl 4-fluorobenzoate

  • Molecular FormulaC17H13FN2O3S
  • Average mass344.360 Da
  • Monoisotopic mass344.063080 Da
  • ChemSpider ID641567

More details:

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

2-[(3-Cyan-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl-4-fluorbenzoat [German] [ACD/IUPAC Name]
2-[(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl 4-fluorobenzoate [ACD/IUPAC Name]
4-Fluorobenzoate de 2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophén-2-yl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-fluoro-, 2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thien-2-yl)amino]-2-oxoethyl ester [ACD/Index Name]
[N-(3-cyano-4,5,6-trihydrocyclopenta[1,2-d]thiophen-2-yl)carbamoyl]methyl 4-fluorobenzoate
2-((3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino)-2-oxoethyl 4-fluorobenzoate
4-Fluoro-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
691861-69-5 [RN]

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

BAS 08765130 [DBID]
MLS000568307 [DBID]
SMR000178610 [DBID]
TimTec1_008013 [DBID]
ZINC00149787 [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: 607.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.2±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 85.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.76
ACD/KOC (pH 5.5): 2008.42
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.71
ACD/KOC (pH 7.4): 2008.12
Polar Surface Area: 107 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 240.8±5.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-011  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  58.98
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8675.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.772E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -9.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4649
   Biowin2 (Non-Linear Model)     :   0.2693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0349  (months      )
   Biowin4 (Primary Survey Model) :   3.7336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3885
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2757
 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):  8.84E-007 Pa (6.63E-009 mm Hg)
  Log Koa (Koawin est  ): 11.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39 
       Octanol/air (Koa) model:  0.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.828 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9612 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4332
      Log Koc:  3.637 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.241E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.667  days   
  Kb Half-Life at pH 7:       1.770  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.914 (BCF = 8.208)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.623E+007  hours   (3.593E+006 days)
    Half-Life from Model Lake : 9.407E+008  hours   (3.919E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.0129          1.4          1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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