ChemSpider 2D Image | 3-Amino-N-(2,4-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridine-2-carboxamide | C22H25N3O3S

3-Amino-N-(2,4-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridine-2-carboxamide

  • Molecular FormulaC22H25N3O3S
  • Average mass411.517 Da
  • Monoisotopic mass411.161652 Da
  • ChemSpider ID883469

More details:

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

3-Amino-N-(2,4-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(2,4-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(2,4-diméthoxyphényl)-5,6,7,8,9,10-hexahydrocycloocta[b]thiéno[3,2-e]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Cycloocta[b]thieno[3,2-e]pyridine-2-carboxamide, 3-amino-N-(2,4-dimethoxyphenyl)-5,6,7,8,9,10-hexahydro- [ACD/Index Name]
(3-amino(5,6,7,8,9,10-hexahydrocycloocta[1,2-e]thiopheno[2,3-b]pyridin-2-yl))-N-(2,4-dimethoxyphenyl)carboxamide
496788-08-0 [RN]
6-Amino-4-thia-2-aza-tricyclo[7.6.0.0*3,7*]pentadeca-1,3(7),5,8-tetraene-5-carboxylic acid (2,4-dimethoxy-phenyl)-amide
AC1LJJLG
AGN-PC-0JZJ39
CCG-23073
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3079/0130208 [DBID]
AN-919/40866528 [DBID]
NCGC00100391-01 [DBID]
ZINC00691601 [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: 573.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 300.8±30.1 °C
    Index of Refraction: 1.670
    Molar Refractivity: 118.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 869.35
    ACD/KOC (pH 5.5): 3185.23
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2678.01
    ACD/KOC (pH 7.4): 9812.04
    Polar Surface Area: 115 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 317.7±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-014  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.3077
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.347E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -17.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9012
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8347  (months      )
   Biowin4 (Primary Survey Model) :   3.3682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1515
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9181
 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):  1.76E-009 Pa (1.32E-011 mm Hg)
  Log Koa (Koawin est  ): 21.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+003 
       Octanol/air (Koa) model:  1.36E+009 
   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 = 333.6714 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.080 Min
   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    :  7.208E+004
      Log Koc:  4.858 

 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 = 2.840 (BCF = 692.2)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.787E+015  hours   (2.828E+014 days)
    Half-Life from Model Lake : 7.404E+016  hours   (3.085E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       9.82e-008       0.769        1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

    Click to predict properties on the Chemicalize site


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