Found 28 results

Search term: MF = 'C_{15}H_{15}NO_{2}S_{3}'
ChemSpider 2D Image | 1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethanone | C15H15NO2S3

1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethanone

  • Molecular FormulaC15H15NO2S3
  • Average mass337.480 Da
  • Monoisotopic mass337.026489 Da
  • ChemSpider ID653001

More details:

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

1-(8-Methoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]chinolin-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(8-Méthoxy-4,4-diméthyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinoléin-5-yl)éthanone [French] [ACD/IUPAC Name]
1-(8-Methoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)ethanone [ACD/IUPAC Name]
1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethanone
1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one
Ethanone, 1-(1,4-dihydro-8-methoxy-4,4-dimethyl-1-thioxo-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)- [ACD/Index Name]
1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
1-(8-Methoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-2,3-dithia-5-aza-cyclopenta[a]naphthalen-5-yl)-ethanone
299949-89-6 [RN]
5-acetyl-8-methoxy-4,4-dimethyl-1-thioxo-4,5-dihydro-1,2-dithioleno[5,4-c]quinoline
More...

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

BAS 00351158 [DBID]
ChemDiv3_003446 [DBID]
ZINC00190825 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 600.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.0±34.3 °C
    Index of Refraction: 1.717
    Molar Refractivity: 92.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 478.37
    ACD/KOC (pH 5.5): 2882.55
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 478.37
    ACD/KOC (pH 7.4): 2882.55
    Polar Surface Area: 112 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 70.1±5.0 dyne/cm
    Molar Volume: 235.5±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-010  (Modified Grain method)
    Subcooled liquid VP: 3.34E-008 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):  18.7
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.382E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -8.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.8074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1290  (months      )
   Biowin4 (Primary Survey Model) :   3.4900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1239
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4926
 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):  4.45E-006 Pa (3.34E-008 mm Hg)
  Log Koa (Koawin est  ): 11.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.8421 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.204 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.8
      Log Koc:  2.418 

 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 = 1.640 (BCF = 43.69)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.662E+007  hours   (6.927E+005 days)
    Half-Life from Model Lake : 1.813E+008  hours   (7.556E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.00778         0.701        1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.344           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement