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Search term: MF = 'C_{21}H_{22}O_{3}S'
ChemSpider 2D Image | 2-[3-Methoxy-4-(3-methylbutoxy)benzylidene]-1-benzothiophen-3(2H)-one | C21H22O3S

2-[3-Methoxy-4-(3-methylbutoxy)benzylidene]-1-benzothiophen-3(2H)-one

  • Molecular FormulaC21H22O3S
  • Average mass354.463 Da
  • Monoisotopic mass354.128967 Da
  • ChemSpider ID4383525

More details:

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

2-[3-Methoxy-4-(3-methylbutoxy)benzyliden]-1-benzothiophen-3(2H)-on [German] [ACD/IUPAC Name]
2-[3-Methoxy-4-(3-methylbutoxy)benzylidene]-1-benzothiophen-3(2H)-one [ACD/IUPAC Name]
2-[3-Méthoxy-4-(3-méthylbutoxy)benzylidène]-1-benzothiophén-3(2H)-one [French] [ACD/IUPAC Name]
Benzo[b]thiophen-3(2H)-one, 2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylene]- [ACD/Index Name]
2-[4-(isopentyloxy)-3-methoxybenzylidene]-1-benzothiophen-3(2H)-one
6455-53-4 [RN]
AC1NPZJO

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 251.4±18.1 °C
Index of Refraction: 1.623
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2830.47
ACD/KOC (pH 5.5): 10290.49
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2830.47
ACD/KOC (pH 7.4): 10290.49
Polar Surface Area: 61 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 296.7±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-009  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  0.1032
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033173 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.613E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -8.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8494
   Biowin2 (Non-Linear Model)     :   0.8828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2789
   Biowin6 (MITI Non-Linear Model):   0.0730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2939
 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):  2.97E-005 Pa (2.23E-007 mm Hg)
  Log Koa (Koawin est  ): 14.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  26.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9414 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.736 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.255E+004
      Log Koc:  4.512 

 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 = 2.744 (BCF = 554.9)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+007  hours   (5.629E+005 days)
    Half-Life from Model Lake : 1.474E+008  hours   (6.14E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.00233         2.74         1000       
   Water     5.19            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  37.2            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

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