ChemSpider 2D Image | Methyl 4-carbamoyl-3-methyl-5-({[2-(5-methyl-2-furyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate | C23H19N3O5S

Methyl 4-carbamoyl-3-methyl-5-({[2-(5-methyl-2-furyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID3297508

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

2-Thiophenecarboxylic acid, 4-(aminocarbonyl)-3-methyl-5-[[[2-(5-methyl-2-furanyl)-4-quinolinyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
4-Carbamoyl-3-méthyl-5-({[2-(5-méthyl-2-furyl)-4-quinoléinyl]carbonyl}amino)-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-carbamoyl-3-methyl-5-({[2-(5-methyl-2-furyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 4-carbamoyl-3-methyl-5-({[2-(5-methyl-2-furyl)quinolin-4-yl]carbonyl}amino)thiophene-2-carboxylate
Methyl-4-carbamoyl-3-methyl-5-({[2-(5-methyl-2-furyl)-4-chinolinyl]carbonyl}amino)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
438473-93-9 [RN]
4-Carbamoyl-3-methyl-5-{[2-(5-methyl-furan-2-yl)-quinoline-4-carbonyl]-amino}-thiophene-2-carboxylic acid methyl ester
c23h19n3o5s
FRNGCNQGBLOXTA-UHFFFAOYSA-N
methyl 4-(aminocarbonyl)-3-methyl-5-({[2-(5-methyl-2-furyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15253130 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 550.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 287.0±30.1 °C
Index of Refraction: 1.684
Molar Refractivity: 122.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 654.07
ACD/KOC (pH 5.5): 3603.40
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 654.59
ACD/KOC (pH 7.4): 3606.25
Polar Surface Area: 153 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 322.3±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-017  (Modified Grain method)
    Subcooled liquid VP: 4.11E-014 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):  1.607
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.949E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -17.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2374
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0880  (months      )
   Biowin4 (Primary Survey Model) :   3.7020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1128
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6189
 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):  5.48E-012 Pa (4.11E-014 mm Hg)
  Log Koa (Koawin est  ): 21.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E+005 
       Octanol/air (Koa) model:  5.46E+008 
   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 = 111.7486 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.862E+004
      Log Koc:  4.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.978 (BCF = 95.12)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.739E+016  hours   (1.558E+015 days)
    Half-Life from Model Lake : 4.079E+017  hours   (1.699E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       8.73e-006       2.3          1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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