ChemSpider 2D Image | 2-[(1-Benzothiophen-3-ylmethyl)sulfanyl]-N-(4-isopropylphenyl)acetamide | C20H21NOS2

2-[(1-Benzothiophen-3-ylmethyl)sulfanyl]-N-(4-isopropylphenyl)acetamide

  • Molecular FormulaC20H21NOS2
  • Average mass355.517 Da
  • Monoisotopic mass355.106445 Da
  • ChemSpider ID2090913

More details:

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

2-[(1-Benzothiophen-3-ylmethyl)sulfanyl]-N-(4-isopropylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(1-Benzothiophen-3-ylmethyl)sulfanyl]-N-(4-isopropylphenyl)acetamide [ACD/IUPAC Name]
2-[(1-Benzothiophén-3-ylméthyl)sulfanyl]-N-(4-isopropylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(benzo[b]thien-3-ylmethyl)thio]-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]

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

Maybridge4_001543 [DBID]
ZINC01032893 [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: 553.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.4±28.7 °C
Index of Refraction: 1.676
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12385.57
ACD/KOC (pH 5.5): 29600.18
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12385.88
ACD/KOC (pH 7.4): 29600.93
Polar Surface Area: 83 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 287.4±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-011  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.04344
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -10.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8431
   Biowin2 (Non-Linear Model)     :   0.7736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1601
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8125
 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):  3.64E-007 Pa (2.73E-009 mm Hg)
  Log Koa (Koawin est  ): 16.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24 
       Octanol/air (Koa) model:  1.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.2108 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.658E+005
      Log Koc:  5.220 

 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 = 3.917 (BCF = 8263)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+009  hours   (8.394E+007 days)
    Half-Life from Model Lake : 2.198E+010  hours   (9.157E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.00107         2.42         1000       
   Water     3.29            900          1000       
   Soil      48.4            1.8e+003     1000       
   Sediment  48.3            8.1e+003     0          
     Persistence Time: 3.35e+003 hr

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