ChemSpider 2D Image | N-(3-Carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-methylphenyl)-4-quinolinecarboxamide | C28H27N3O2S

N-(3-Carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-methylphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC28H27N3O2S
  • Average mass469.598 Da
  • Monoisotopic mass469.182404 Da
  • ChemSpider ID1379796

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

4-Quinolinecarboxamide, N-[3-(aminocarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thien-2-yl]-2-(4-methylphenyl)- [ACD/Index Name]
N-(3-Carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-methylphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(3-Carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophén-2-yl)-2-(4-méthylphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-methylphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-p-Tolyl-quinoline-4-carboxylic acid (3-carbamoyl-4,5,6,7,8,9-hexahydro-cycloocta[b]thiophen-2-yl)-amide
352689-49-7 [RN]
AC1LX1EA
AGN-PC-0K8RYC
AKOS003270764
IHSVLGVQSYIITO-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12163348 [DBID]
ZINC02083836 [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: 600.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 316.9±31.5 °C
    Index of Refraction: 1.683
    Molar Refractivity: 139.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.88
    ACD/LogD (pH 5.5): 6.05
    ACD/BCF (pH 5.5): 23416.74
    ACD/KOC (pH 5.5): 46657.96
    ACD/LogD (pH 7.4): 6.05
    ACD/BCF (pH 7.4): 23481.41
    ACD/KOC (pH 7.4): 46786.82
    Polar Surface Area: 113 Å2
    Polarizability: 55.3±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 367.7±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-018  (Modified Grain method)
    Subcooled liquid VP: 4.03E-015 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):  0.002241
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.474E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -15.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1083
   Biowin2 (Non-Linear Model)     :   0.9694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8284  (months      )
   Biowin4 (Primary Survey Model) :   3.3755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3487
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2539
 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):  5.37E-013 Pa (4.03E-015 mm Hg)
  Log Koa (Koawin est  ): 22.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E+006 
       Octanol/air (Koa) model:  3.6E+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 = 189.7248 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 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    :  1.675E+006
      Log Koc:  6.224 

 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 = 4.438 (BCF = 2.741e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.625E+014  hours   (6.769E+012 days)
    Half-Life from Model Lake : 1.772E+015  hours   (7.384E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.00611         1.35         1000       
   Water     1.59            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  59.7            1.3e+004     0          
     Persistence Time: 5.19e+003 hr

    Click to predict properties on the Chemicalize site


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