ChemSpider 2D Image | 2-[7,7-Dimethyl-4-(3-methylphenyl)-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile | C29H32N2O2S

2-[7,7-Dimethyl-4-(3-methylphenyl)-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile

  • Molecular FormulaC29H32N2O2S
  • Average mass472.642 Da
  • Monoisotopic mass472.218445 Da
  • ChemSpider ID4455519

More details:

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

2-[7,7-Dimethyl-4-(3-methylphenyl)-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-chinolinyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-[7,7-Diméthyl-4-(3-méthylphényl)-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinoléinyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophène-3-carbonitrile [French] [ACD/IUPAC Name]
2-[7,7-Dimethyl-4-(3-methylphenyl)-2,5-dioxo-3,4,5,6,7,8-hexahydro-1(2H)-quinolinyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile [ACD/IUPAC Name]
Cycloocta[b]thiophene-3-carbonitrile, 2-[3,4,5,6,7,8-hexahydro-7,7-dimethyl-4-(3-methylphenyl)-2,5-dioxo-1(2H)-quinolinyl]-4,5,6,7,8,9-hexahydro- [ACD/Index Name]
2-(7,7-Dimethyl-2,5-dioxo-4-m-tolyl-3,4,5,6,7,8-hexahydro-2H-quinolin-1-yl)-4,5,6,7,8,9-hexahydro-cycloocta[b]thiophene-3-carbonitrile
2-[7,7-dimethyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolyl]-4,5,6,7,8,9-hexahydrocycloocta[1,2-b]thiophene-3-carbonitrile
2-[7,7-dimethyl-4-(3-methylphenyl)-2,5-dioxo-3,4,5,6,7,8-hexahydroquinolin-1(2H)-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile

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

A3706/0157084 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 691.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 371.8±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 134.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32406.78
ACD/KOC (pH 5.5): 58924.66
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32406.78
ACD/KOC (pH 7.4): 58924.66
Polar Surface Area: 89 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 378.8±5.0 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) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-015  (Modified Grain method)
    Subcooled liquid VP: 4.45E-012 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):  0.0008904
       log Kow used: 6.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00062298 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.596E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -11.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0813
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4841  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2183
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5356
 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):  5.93E-010 Pa (4.45E-012 mm Hg)
  Log Koa (Koawin est  ): 18.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E+003 
       Octanol/air (Koa) model:  4.74E+005 
   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 = 119.7404 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  2.653E+005
      Log Koc:  5.424 

 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 = 4.543 (BCF = 3.492e+004)
       log Kow used: 6.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+010  hours   (6.492E+008 days)
    Half-Life from Model Lake :   1.7E+011  hours   (7.082E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00394         1.04         1000       
   Water     0.866           4.32e+003    1000       
   Soil      43              8.64e+003    1000       
   Sediment  56.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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