ChemSpider 2D Image | 1-Benzothiophene-4-carbaldehyde | C9H6OS

1-Benzothiophene-4-carbaldehyde

  • Molecular FormulaC9H6OS
  • Average mass162.208 Da
  • Monoisotopic mass162.013931 Da
  • ChemSpider ID11534270

More details:

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

10133-25-2 [RN]
1-Benzothiophen-4-carbaldehyd [German] [ACD/IUPAC Name]
1-Benzothiophene-4-carbaldehyde [ACD/IUPAC Name]
1-Benzothiophène-4-carbaldéhyde [French] [ACD/IUPAC Name]
benzo[b]thiophene-4-carbaldehyde
Benzo[b]thiophene-4-carboxaldehyde [ACD/Index Name]
[10133-25-2] [RN]
2,3-Dihydroxytoluene; 3-Methylbenzene-1,2-diol;3-Methylbenzene-1,2-diol
3-Methylcatechol
Benzobthiophene-4-carbaldehyde
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 303.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 137.2±20.4 °C
    Index of Refraction: 1.720
    Molar Refractivity: 49.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 155.07
    ACD/KOC (pH 5.5): 1287.05
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 155.07
    ACD/KOC (pH 7.4): 1287.05
    Polar Surface Area: 45 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 124.7±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000667  (Modified Grain method)
    Subcooled liquid VP: 0.00211 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):  326.5
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  346.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.360E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -4.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9550
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8630  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8104  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6821
   Biowin6 (MITI Non-Linear Model):   0.7662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4815
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.281 Pa (0.00211 mm Hg)
  Log Koa (Koawin est  ): 7.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  4.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000385 
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  0.000346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0947 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200.8
      Log Koc:  2.303 

 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 = 1.384 (BCF = 24.21)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1049  hours   (43.69 days)
    Half-Life from Model Lake : 1.155E+004  hours   (481.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.722           8            1000       
   Water     25.9            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.257           3.24e+003    0          
     Persistence Time: 463 hr

    Click to predict properties on the Chemicalize site


    Advertisement