Found 19 results

Search term: MF = 'C_{16}H_{17}NO_{2}S_{3}'
ChemSpider 2D Image | MFCD00184276 | C16H17NO2S3

MFCD00184276

  • Molecular FormulaC16H17NO2S3
  • Average mass351.507 Da
  • Monoisotopic mass351.042145 Da
  • ChemSpider ID3640114

More details:

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

1-(8-Ethoxy-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]chinolin-5-yl)-1-butanon [German] [ACD/IUPAC Name]
1-(8-Éthoxy-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinoléin-5-yl)-1-butanone [French] [ACD/IUPAC Name]
1-(8-Ethoxy-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-1-butanone [ACD/IUPAC Name]
1-Butanone, 1-(8-ethoxy-1,4-dihydro-1-thioxo-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)- [ACD/Index Name]
MFCD00184276
1-(8-ETO-1-THIOXO-2H-2,3-DITHIA-5-AZA-CYCLOPENTA(A)NAPHTHALEN-5-YL)-BUTAN-1-ONE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.3±34.3 °C
Index of Refraction: 1.702
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 828.52
ACD/KOC (pH 5.5): 4270.92
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 828.52
ACD/KOC (pH 7.4): 4270.93
Polar Surface Area: 112 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 251.3±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-011  (Modified Grain method)
    Subcooled liquid VP: 9.76E-009 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):  4.711
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.717E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9223
   Biowin2 (Non-Linear Model)     :   0.9506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1817
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0413
 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):  1.3E-006 Pa (9.76E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 360.2502 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.377 Min
   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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  678
      Log Koc:  2.831 

 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 = 2.104 (BCF = 127.1)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.423E+008  hours   (5.927E+006 days)
    Half-Life from Model Lake : 1.552E+009  hours   (6.466E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00568         0.526        1000       
   Water     13              900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  1.31            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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