ChemSpider 2D Image | 2-[(2,2-Dimethylpropanoyl)amino]-N-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide | C22H28N2O3S

2-[(2,2-Dimethylpropanoyl)amino]-N-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

  • Molecular FormulaC22H28N2O3S
  • Average mass400.534 Da
  • Monoisotopic mass400.182068 Da
  • ChemSpider ID898473

More details:

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

2-[(2,2-Dimethylpropanoyl)amino]-N-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(2,2-Dimethylpropanoyl)amino]-N-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-[(2,2-Diméthylpropanoyl)amino]-N-(2-méthoxyphényl)-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophene-3-carboxamide, 2-[(2,2-dimethyl-1-oxopropyl)amino]-5,6,7,8-tetrahydro-N-(2-methoxyphenyl)- [ACD/Index Name]
2-(2,2-dimethylpropanamido)-N-(2-methoxyphenyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide
2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
2-(2,2-Dimethyl-propionylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (2-methoxy-phenyl)-amide
292639-92-0 [RN]
6043-45-4 [RN]
AC1LKPCX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-667/37281045 [DBID]
BIM-0041740.P001 [DBID]
CBMicro_041860 [DBID]
EU-0072270 [DBID]
ZINC00722389 [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: 554.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.1±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 115.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.00
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5978.38
    ACD/KOC (pH 5.5): 17573.58
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5978.83
    ACD/KOC (pH 7.4): 17574.91
    Polar Surface Area: 96 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 329.0±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-014  (Modified Grain method)
    Subcooled liquid VP: 2.81E-011 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):  0.09749
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.379E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -11.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0345
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7857  (months      )
   Biowin4 (Primary Survey Model) :   3.4673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0189
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7595
 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):  3.75E-009 Pa (2.81E-011 mm Hg)
  Log Koa (Koawin est  ): 16.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  801 
       Octanol/air (Koa) model:  5.2E+003 
   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 = 187.6829 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    :  1.854E+004
      Log Koc:  4.268 

 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 = 3.352 (BCF = 2248)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.58E+009  hours   (2.325E+008 days)
    Half-Life from Model Lake : 6.087E+010  hours   (2.536E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0153          1.37         1000       
   Water     6.28            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  33.3            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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