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Search term: MF = 'C_{19}H_{18}O_{3}S'
ChemSpider 2D Image | 2-Oxocyclohexyl 4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylate | C19H18O3S

2-Oxocyclohexyl 4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylate

  • Molecular FormulaC19H18O3S
  • Average mass326.409 Da
  • Monoisotopic mass326.097656 Da
  • ChemSpider ID10933456

More details:

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

2-Oxocyclohexyl 4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylate [ACD/IUPAC Name]
2-Oxocyclohexyl-4,5-dihydronaphtho[1,2-b]thiophen-2-carboxylat [German] [ACD/IUPAC Name]
4,5-Dihydronaphto[1,2-b]thiophène-2-carboxylate de 2-oxocyclohexyle [French] [ACD/IUPAC Name]
Naphtho[1,2-b]thiophene-2-carboxylic acid, 4,5-dihydro-, 2-oxocyclohexyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.4±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1285.44
ACD/KOC (pH 5.5): 5848.70
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1285.44
ACD/KOC (pH 7.4): 5848.70
Polar Surface Area: 72 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 249.3±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 6.46E-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):  1.547
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.720E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -7.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8278
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2970
   Biowin6 (MITI Non-Linear Model):   0.1015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5216
 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):  8.61E-005 Pa (6.46E-007 mm Hg)
  Log Koa (Koawin est  ): 11.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.557 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4017 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6543
      Log Koc:  3.816 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.688E-004  L/mol-sec
  Kb Half-Life at pH 8:      46.848  years  
  Kb Half-Life at pH 7:     468.481  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.676 (BCF = 474.1)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+006  hours   (5.665E+004 days)
    Half-Life from Model Lake : 1.483E+007  hours   (6.18E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00737         0.361        1000       
   Water     13              900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  7.43            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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