ChemSpider 2D Image | 6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbaldehyde | C15H10O3S

6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbaldehyde

  • Molecular FormulaC15H10O3S
  • Average mass270.303 Da
  • Monoisotopic mass270.035065 Da
  • ChemSpider ID8691583

More details:

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

6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-carbaldehyd [German] [ACD/IUPAC Name]
6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbaldehyde [ACD/IUPAC Name]
6-Hydroxy-2-(4-hydroxyphényl)-1-benzothiophène-3-carbaldéhyde [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxaldehyde, 6-hydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thiophene-3-carbaldehyde
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL343900/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 283.0±30.1 °C
Index of Refraction: 1.769
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.31
ACD/KOC (pH 5.5): 1228.25
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 137.85
ACD/KOC (pH 7.4): 1165.20
Polar Surface Area: 86 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 71.2±3.0 dyne/cm
Molar Volume: 186.8±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-011  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  69.58
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  358.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.806E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -13.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1351
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5054
   Biowin6 (MITI Non-Linear Model):   0.3282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4521
 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):  5.07E-007 Pa (3.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92 
       Octanol/air (Koa) model:  3.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8214 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.031E+004
      Log Koc:  4.308 

 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 = 2.003 (BCF = 100.6)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+012  hours   (6.775E+010 days)
    Half-Life from Model Lake : 1.774E+013  hours   (7.391E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.36e-006       2.92         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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