Found 1570 results

Search term: MF = 'C_{21}H_{27}NO_{5}S'
ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(2-furylmethyl)-2-(4-isopropylphenoxy)propanamide | C21H27NO5S

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(2-furylmethyl)-2-(4-isopropylphenoxy)propanamide

  • Molecular FormulaC21H27NO5S
  • Average mass405.508 Da
  • Monoisotopic mass405.160980 Da
  • ChemSpider ID3039733

More details:

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

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(2-furylmethyl)-2-(4-isopropylphenoxy)propanamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(2-furylmethyl)-2-(4-isopropylphenoxy)propanamide [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydrothiophen-3-yl)-N-(2-furylmethyl)-2-(4-isopropylphenoxy)propanamide
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-(2-furylméthyl)-2-(4-isopropylphénoxy)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(2-furanylmethyl)-2-[4-(1-methylethyl)phenoxy]-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
844826-86-4 [RN]
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(furan-2-ylmethyl)-2-[4-(propan-2-yl)phenoxy]propanamide
N-(1,1-Dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-N-furan-2-ylmethyl-2-(4-isopropyl-phenoxy)-propionamide
N-(1,1-dioxothiolan-3-yl)-N-(2-furylmethyl)-2-[4-(methylethyl)phenoxy]propanamide
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenoxy)propanamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 620.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 329.2±31.5 °C
    Index of Refraction: 1.578
    Molar Refractivity: 107.3±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): 2.50
    ACD/BCF (pH 5.5): 46.64
    ACD/KOC (pH 5.5): 544.62
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.64
    ACD/KOC (pH 7.4): 544.62
    Polar Surface Area: 85 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 51.8±5.0 dyne/cm
    Molar Volume: 323.4±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-008 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):  18.23
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.88 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]:  2.391E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -12.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9512
   Biowin2 (Non-Linear Model)     :   0.9409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1159  (months      )
   Biowin4 (Primary Survey Model) :   3.4767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1581
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0356
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  98.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.0993 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.35E+004
      Log Koc:  4.971 

 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 = 1.276 (BCF = 18.86)
       log Kow used: 2.57 (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:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       1.64e-005       1.45         1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement