ChemSpider 2D Image | 2-(Benzylsulfanyl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide | C21H21NO2S

2-(Benzylsulfanyl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide

  • Molecular FormulaC21H21NO2S
  • Average mass351.462 Da
  • Monoisotopic mass351.129303 Da
  • ChemSpider ID4101522

More details:

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

2-(Benzylsulfanyl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamid [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-(6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(phenylmethyl)thio]-N-(6,7,8,9-tetrahydro-2-dibenzofuranyl)- [ACD/Index Name]
2-(benzylthio)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide
2-(phenylmethylthio)-N-(1,2,3,4-tetrahydrobenzo[3,4-d]benzo[2,1-b]furan-8-yl)acetamide
2-benzylsulfanyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)acetamide
MFCD05855678

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

A3620/0153529 [DBID]
ZINC04694828 [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: 574.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.0±30.1 °C
    Index of Refraction: 1.678
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5841.29
    ACD/KOC (pH 5.5): 17284.57
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5841.32
    ACD/KOC (pH 7.4): 17284.64
    Polar Surface Area: 68 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 277.4±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-011  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  0.8449
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -9.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5711
   Biowin2 (Non-Linear Model)     :   0.2847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0731
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9300
 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):  7.92E-007 Pa (5.94E-009 mm Hg)
  Log Koa (Koawin est  ): 13.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.2267 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.534 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   411.480011 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.010 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.356E+004
      Log Koc:  4.526 

 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 = 2.777 (BCF = 598.5)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.308E+007  hours   (2.628E+006 days)
    Half-Life from Model Lake : 6.882E+008  hours   (2.867E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00227         0.0616       1000       
   Water     14.7            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  11.6            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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