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ChemSpider 2D Image | 1-Benzothiophen-3(2H)-one | C8H6OS

1-Benzothiophen-3(2H)-one

  • Molecular FormulaC8H6OS
  • Average mass150.198 Da
  • Monoisotopic mass150.013931 Da
  • ChemSpider ID9161610

More details:

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

130-03-0 [RN]
1-Benzothiophen-3(2H)-on [German] [ACD/IUPAC Name]
1-Benzothiophen-3(2H)-one [ACD/IUPAC Name]
1-Benzothiophén-3(2H)-one [French] [ACD/IUPAC Name]
Benzo[b]thiophen-3(2H)-one [ACD/Index Name]
[130-03-0] [RN]
'130-03-0 [EINECS]
137092-69-4 [RN]
1-Benzothiophen-3(2H)-one;
1-Benzothiophen-3-ol [ACD/IUPAC Name]
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 273.4±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.2±3.0 kJ/mol
    Flash Point: 143.7±7.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 42.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.55
    ACD/KOC (pH 5.5): 281.49
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.55
    ACD/KOC (pH 7.4): 281.49
    Polar Surface Area: 42 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 114.5±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00501  (Modified Grain method)
    Subcooled liquid VP: 0.012 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):  2833
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1770.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.495E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -5.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6829
   Biowin2 (Non-Linear Model)     :   0.6042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8448  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4356
   Biowin6 (MITI Non-Linear Model):   0.4354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0575
 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):  1.6 Pa (0.012 mm Hg)
  Log Koa (Koawin est  ): 7.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-006 
       Octanol/air (Koa) model:  2.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-005 
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  0.000237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9562 E-12 cm3/molecule-sec
      Half-Life =     0.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.11
      Log Koc:  1.969 

 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 = -0.253 (BCF = 0.5579)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7554  hours   (314.8 days)
    Half-Life from Model Lake : 8.251E+004  hours   (3438 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.904           17.2         1000       
   Water     31.6            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 493 hr

    Click to predict properties on the Chemicalize site


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