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Search term: MF = 'C_{21}H_{26}N_{2}O_{2}S'
ChemSpider 2D Image | 2-[(2,2-Dimethylpropanoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide | C21H26N2O2S

2-[(2,2-Dimethylpropanoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

  • Molecular FormulaC21H26N2O2S
  • Average mass370.508 Da
  • Monoisotopic mass370.171509 Da
  • ChemSpider ID2158393

More details:

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

2-[(2,2-Dimethylpropanoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(2,2-Dimethylpropanoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-[(2,2-Diméthylpropanoyl)amino]-N-(2-éthylphényl)-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxamide, 2-[(2,2-dimethyl-1-oxopropyl)amino]-N-(2-ethylphenyl)-5,6-dihydro- [ACD/Index Name]
2-(2,2-dimethylpropanamido)-N-(2-ethylphenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
2-(2,2-DIMETHYLPROPANOYLAMINO)-N-(2-ETHYLPHENYL)-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3-CARBOXAMIDE
2-(2,2-Dimethyl-propionylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (2-ethyl-phenyl)-amide
N-{3-[N-(2-ethylphenyl)carbamoyl](4,5,6-trihydrocyclopenta[2,1-d]thiophen-2-yl )}-2,2-dimethylpropanamide
N-{3-[N-(2-ethylphenyl)carbamoyl](4,5,6-trihydrocyclopenta[2,1-d]thiophen-2-yl)}-2,2-dimethylpropanamide

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

BIM-0043803.P001 [DBID]
CBMicro_043708 [DBID]
ChemDiv1_022080 [DBID]
EU-0072341 [DBID]
ZINC04211542 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 516.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.2±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8690.53
ACD/KOC (pH 5.5): 22969.73
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8690.76
ACD/KOC (pH 7.4): 22970.34
Polar Surface Area: 86 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 302.3±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-013  (Modified Grain method)
    Subcooled liquid VP: 1.33E-010 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):  0.1566
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -9.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9715
   Biowin2 (Non-Linear Model)     :   0.9584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8353  (months      )
   Biowin4 (Primary Survey Model) :   3.3650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1821
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8193
 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):  1.77E-008 Pa (1.33E-010 mm Hg)
  Log Koa (Koawin est  ): 15.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  169 
       Octanol/air (Koa) model:  355 
   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 = 187.6707 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 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    :  2.396E+004
      Log Koc:  4.380 

 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 = 3.333 (BCF = 2151)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.833E+008  hours   (1.597E+007 days)
    Half-Life from Model Lake : 4.182E+009  hours   (1.742E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.0199          1.37         1000       
   Water     6.76            1.44e+003    1000       
   Soil      58.8            2.88e+003    1000       
   Sediment  34.4            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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