ChemSpider 2D Image | N-(3-Carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-isopropoxyphenyl)-4-quinolinecarboxamide | C29H29N3O3S

N-(3-Carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-isopropoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC29H29N3O3S
  • Average mass499.624 Da
  • Monoisotopic mass499.192963 Da
  • ChemSpider ID4278729

More details:

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

4-Quinolinecarboxamide, N-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-6-methylbenzo[b]thien-2-yl]-2-[4-(1-methylethoxy)phenyl]- [ACD/Index Name]
N-(3-Carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-isopropoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(3-Carbamoyl-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-2-(4-isopropoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-isopropoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
N-(3-Carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-isopropoxyphenyl)quinoline-4-carboxamide
2-(4-Isopropoxy-phenyl)-quinoline-4-carboxylic acid (3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-amide
445237-16-1 [RN]
6-methyl-2-({2-[4-(methylethoxy)phenyl](4-quinolyl)}carbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
AC1NNWOF
AGN-PC-0K8YMD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41024540 [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: 613.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 324.9±31.5 °C
    Index of Refraction: 1.665
    Molar Refractivity: 146.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.47
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10272.87
    ACD/KOC (pH 5.5): 25860.97
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10313.89
    ACD/KOC (pH 7.4): 25964.25
    Polar Surface Area: 123 Å2
    Polarizability: 57.9±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 393.3±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  766.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-019  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.006642
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.740E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -14.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0619
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9285  (months      )
   Biowin4 (Primary Survey Model) :   3.6149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2296
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7057
 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):  3.64E-013 Pa (2.73E-015 mm Hg)
  Log Koa (Koawin est  ): 20.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+006 
       Octanol/air (Koa) model:  6.08E+007 
   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 = 164.6895 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  7.312E+006
      Log Koc:  6.864 

 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 = 3.840 (BCF = 6915)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.669E+013  hours   (6.955E+011 days)
    Half-Life from Model Lake : 1.821E+014  hours   (7.588E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0127          1.09         1000       
   Water     3.31            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 3.72e+003 hr

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