ChemSpider 2D Image | MFCD00022192 | C15H14O2S

MFCD00022192

  • Molecular FormulaC15H14O2S
  • Average mass258.336 Da
  • Monoisotopic mass258.071442 Da
  • ChemSpider ID605567

More details:

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

19397-74-1 [RN]
4,5-Dihydro-2-(ethoxycarbonyl)naphtho(1,2-b)thiophene
4,5-Dihydronaphto[1,2-b]thiophène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylate [ACD/IUPAC Name]
Ethyl-4,5-dihydronaphtho[1,2-b]thiophen-2-carboxylat [German] [ACD/IUPAC Name]
MFCD00022192
Naphtho[1,2-b]thiophene-2-carboxylic acid, 4,5-dihydro-, ethyl ester [ACD/Index Name]
[19397-74-1] [RN]
4,5-DIHYDRO-2-(ETHOXYCARBONYL)NAPHTHO[1,2-B]THIOPHENE
4,5-DIHYDRO-2-(ETHOXYCARBONYL)NAPTHO(1,2-B)THIOPENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-516/30131057 [DBID]
MLS000545670 [DBID]
SMR000162638 [DBID]
ZINC00068789 [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: 417.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.4±25.4 °C
    Index of Refraction: 1.614
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2324.35
    ACD/KOC (pH 5.5): 8937.07
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2324.35
    ACD/KOC (pH 7.4): 8937.07
    Polar Surface Area: 55 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 209.9±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    Subcooled liquid VP: 2.69E-005 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):  0.1109
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.192E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9081
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2668
   Biowin6 (MITI Non-Linear Model):   0.1564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2336
 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):  0.00359 Pa (2.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000836 
       Octanol/air (Koa) model:  0.000453 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0293 
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  0.035 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9096 E-12 cm3/molecule-sec
      Half-Life =     0.898 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9759
      Log Koc:  3.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.062 (BCF = 1153)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      915.3  hours   (38.14 days)
    Half-Life from Model Lake : 1.012E+004  hours   (421.6 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.513           21.6         1000       
   Water     12.2            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  21.9            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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