ChemSpider 2D Image | N-{3-[(2-Methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl}nicotinamide | C23H23N3O3S

N-{3-[(2-Methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl}nicotinamide

  • Molecular FormulaC23H23N3O3S
  • Average mass421.512 Da
  • Monoisotopic mass421.146027 Da
  • ChemSpider ID1014217

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

3-Pyridinecarboxamide, N-[5,6,7,8-tetrahydro-3-[[(2-methoxyphenyl)amino]carbonyl]-4H-cyclohepta[b]thien-2-yl]- [ACD/Index Name]
N-{3-[(2-Methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl}nicotinamid [German] [ACD/IUPAC Name]
N-{3-[(2-Methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl}nicotinamide [ACD/IUPAC Name]
N-{3-[(2-Méthoxyphényl)carbamoyl]-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophén-2-yl}nicotinamide [French] [ACD/IUPAC Name]
328286-26-6 [RN]
AGN-PC-0K1YLG
HMS646M20
MolPort-001-935-495
N-(2-methoxyphenyl)[2-(3-pyridylcarbonylamino)(4,5,6,7,8-pentahydrocyclohepta[ 1,2-b]thiophen-3-yl)]carboxamide
N-(2-methoxyphenyl)[2-(3-pyridylcarbonylamino)(4,5,6,7,8-pentahydrocyclohepta[1,2-b]thiophen-3-yl)]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12883435 [DBID]
BAS 00486768 [DBID]
ChemDiv1_021052 [DBID]
ZINC00970530 [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: 516.8±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: 266.3±30.1 °C
    Index of Refraction: 1.677
    Molar Refractivity: 120.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 696.05
    ACD/KOC (pH 5.5): 3766.65
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 698.22
    ACD/KOC (pH 7.4): 3778.40
    Polar Surface Area: 109 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 318.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.4679
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -15.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0539
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7373  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1129
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9272
 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):  1.35E-010 Pa (1.01E-012 mm Hg)
  Log Koa (Koawin est  ): 19.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+004 
       Octanol/air (Koa) model:  5.28E+006 
   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 = 186.4290 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 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    :  4.009E+004
      Log Koc:  4.603 

 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 = 2.620 (BCF = 416.7)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.181E+013  hours   (2.159E+012 days)
    Half-Life from Model Lake : 5.652E+014  hours   (2.355E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       7.16e-005       1.38         1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  3.6             3.89e+004    0          
     Persistence Time: 8.35e+003 hr

    Click to predict properties on the Chemicalize site


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