ChemSpider 2D Image | Methyl 2-({[2-(2,4-dimethylphenyl)-4-quinolinyl]carbonyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate | C30H30N2O3S

Methyl 2-({[2-(2,4-dimethylphenyl)-4-quinolinyl]carbonyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

  • Molecular FormulaC30H30N2O3S
  • Average mass498.636 Da
  • Monoisotopic mass498.197723 Da
  • ChemSpider ID1618230

More details:

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

2-({[2-(2,4-Diméthylphényl)-4-quinoléinyl]carbonyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cycloocta[b]thiophene-3-carboxylic acid, 2-[[[2-(2,4-dimethylphenyl)-4-quinolinyl]carbonyl]amino]-4,5,6,7,8,9-hexahydro-, methyl ester [ACD/Index Name]
Methyl 2-({[2-(2,4-dimethylphenyl)-4-quinolinyl]carbonyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-({[2-(2,4-dimethylphenyl)-4-chinolinyl]carbonyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-{[2-(2,4-Dimethyl-phenyl)-quinoline-4-carbonyl]-amino}-4,5,6,7,8,9-hexahydro-cycloocta[b]thiophene-3-carboxylic acid methyl ester
methyl 2-({[2-(2,4-dimethylphenyl)quinolin-4-yl]carbonyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
methyl 2-{[2-(2,4-dimethylphenyl)-4-quinolyl]carbonylamino}-4,5,6,7,8,9-hexahydrocycloocta[2,1-b]thiophene-3-carboxylate
MFCD01344110

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 637.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.2±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 147.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.68
ACD/LogD (pH 5.5): 7.64
ACD/BCF (pH 5.5): 373283.78
ACD/KOC (pH 5.5): 338344.66
ACD/LogD (pH 7.4): 7.64
ACD/BCF (pH 7.4): 375241.00
ACD/KOC (pH 7.4): 340118.72
Polar Surface Area: 97 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 403.2±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) =  8.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-017  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  5.846e-005
       log Kow used: 8.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.543E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.31  (KowWin est)
  Log Kaw used:  -14.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1132
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8838  (months      )
   Biowin4 (Primary Survey Model) :   3.2886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1844
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8701
 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):  1.24E-011 Pa (9.29E-014 mm Hg)
  Log Koa (Koawin est  ): 22.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+005 
       Octanol/air (Koa) model:  1.44E+010 
   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 =  84.9678 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 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    :  4.163E+006
      Log Koc:  6.619 

 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 = 3.015 (BCF = 1036)
       log Kow used: 8.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+013  hours   (6.394E+011 days)
    Half-Life from Model Lake : 1.674E+014  hours   (6.975E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00369         3.02         1000       
   Water     1.19            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  58.2            1.3e+004     0          
     Persistence Time: 5.99e+003 hr

Click to predict properties on the Chemicalize site


Advertisement