ChemSpider 2D Image | 2-amino-N-(2,5-dimethoxyphenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide | C16H18N2O3S

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

  • Molecular FormulaC16H18N2O3S
  • Average mass318.391 Da
  • Monoisotopic mass318.103821 Da
  • ChemSpider ID2190586

More details:

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

2-amino-N-(2,5-dimethoxyphenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
2-Amino-N-(2,5-dimethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(2,5-dimethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-(2,5-diméthoxyphényl)-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
433245-33-1 [RN]
4H-Cyclopenta[b]thiophene-3-carboxamide, 2-amino-N-(2,5-dimethoxyphenyl)-5,6-dihydro- [ACD/Index Name]
(2-amino(4,5,6-trihydrocyclopenta[1,2-b]thiophen-3-yl))-N-(2,5-dimethoxyphenyl)carboxamide
2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (2,5-dimethoxy-phenyl)-amide
2-Amino-N,N-diethylbenzamide [ACD/IUPAC Name]
VS-06184

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

MFCD03017392 [DBID]
ZINC04189154 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 478.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.3±28.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 89.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 269.16
    ACD/KOC (pH 5.5): 1909.85
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 269.17
    ACD/KOC (pH 7.4): 1909.93
    Polar Surface Area: 102 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 237.2±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-008 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):  27.58
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -13.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9455
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0405  (months      )
   Biowin4 (Primary Survey Model) :   3.5026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0581
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4626
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 16.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  9.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.0340 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1035
      Log Koc:  3.015 

 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 = 1.591 (BCF = 38.96)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+012  hours   (7.441E+010 days)
    Half-Life from Model Lake : 1.948E+013  hours   (8.117E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       3.23e-007       1.26         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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