ChemSpider 2D Image | 3,3-Dimethyl-6-propyl-3,4-dihydro[1]benzothieno[2,3-c]quinolin-1(2H)-one | C20H21NOS

3,3-Dimethyl-6-propyl-3,4-dihydro[1]benzothieno[2,3-c]quinolin-1(2H)-one

  • Molecular FormulaC20H21NOS
  • Average mass323.452 Da
  • Monoisotopic mass323.134369 Da
  • ChemSpider ID1169131

More details:

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

[1]Benzothieno[2,3-c]quinolin-1(2H)-one, 3,4-dihydro-3,3-dimethyl-6-propyl- [ACD/Index Name]
3,3-Dimethyl-6-propyl-3,4-dihydro[1]benzothieno[2,3-c]chinolin-1(2H)-on [German] [ACD/IUPAC Name]
3,3-Diméthyl-6-propyl-3,4-dihydro[1]benzothiéno[2,3-c]quinoléin-1(2H)-one [French] [ACD/IUPAC Name]
3,3-Dimethyl-6-propyl-3,4-dihydro[1]benzothieno[2,3-c]quinolin-1(2H)-one [ACD/IUPAC Name]
3,3-DIMETHYL-6-PROPYL-2,4-DIHYDRO-[1]BENZOTHIOLO[2,3-C]QUINOLIN-1-ONE

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

ZINC01278298 [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: 491.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.8±25.4 °C
    Index of Refraction: 1.649
    Molar Refractivity: 98.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 5.36
    ACD/BCF (pH 5.5): 6972.19
    ACD/KOC (pH 5.5): 19459.20
    ACD/LogD (pH 7.4): 5.38
    ACD/BCF (pH 7.4): 7173.00
    ACD/KOC (pH 7.4): 20019.63
    Polar Surface Area: 58 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 271.4±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.86E-007 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):  0.004205
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.909E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -8.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3712
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8859  (months      )
   Biowin4 (Primary Survey Model) :   3.0496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1064
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2070
 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):  3.81E-005 Pa (2.86E-007 mm Hg)
  Log Koa (Koawin est  ): 14.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0787 
       Octanol/air (Koa) model:  134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0124 E-12 cm3/molecule-sec
      Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.675E+005
      Log Koc:  5.224 

 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 = 3.164 (BCF = 1459)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.825E+007  hours   (7.604E+005 days)
    Half-Life from Model Lake : 1.991E+008  hours   (8.295E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.000722        16           1000       
   Water     2.16            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  49.2            1.3e+004     0          
     Persistence Time: 5.39e+003 hr

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