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Search term: MF = 'C_{21}H_{27}NO_{5}S'
ChemSpider 2D Image | 2-(4-tert-Butylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(2-furylmethyl)acetamide | C21H27NO5S

2-(4-tert-Butylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(2-furylmethyl)acetamide

  • Molecular FormulaC21H27NO5S
  • Average mass405.508 Da
  • Monoisotopic mass405.160980 Da
  • ChemSpider ID3191859

More details:

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

2-(4-tert-Butylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(2-furylmethyl)acetamide
Acetamide, 2-[4-(1,1-dimethylethyl)phenoxy]-N-(2-furanylmethyl)-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(2-furylmethyl)-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(2-furylmethyl)-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-(2-furylméthyl)-2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
2-(4-tert-butylphenoxy)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-furylmethyl)acetamide
2-(4-tert-butylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(furan-2-ylmethyl)acetamide
2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide
2-[4-(tert-butyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-(2-furylmethyl)acetamide
848689-62-3 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 622.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.3±31.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 107.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 53.11
    ACD/KOC (pH 5.5): 597.72
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 53.11
    ACD/KOC (pH 7.4): 597.72
    Polar Surface Area: 85 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 52.4±5.0 dyne/cm
    Molar Volume: 322.5±5.0 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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-011  (Modified Grain method)
    Subcooled liquid VP: 8.75E-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):  16.99
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -12.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7126
   Biowin2 (Non-Linear Model)     :   0.6146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9786  (months      )
   Biowin4 (Primary Survey Model) :   3.3918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0193
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0967
 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):  1.17E-006 Pa (8.75E-009 mm Hg)
  Log Koa (Koawin est  ): 14.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.1140 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.171E+004
      Log Koc:  4.912 

 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 = 1.303 (BCF = 20.1)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.217E+010  hours   (2.174E+009 days)
    Half-Life from Model Lake : 5.691E+011  hours   (2.371E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       1.88e-005       1.51         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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