ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-4-isopropoxy-N-(4-isopropylbenzyl)benzamide | C24H31NO4S

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-4-isopropoxy-N-(4-isopropylbenzyl)benzamide

  • Molecular FormulaC24H31NO4S
  • Average mass429.572 Da
  • Monoisotopic mass429.197388 Da
  • ChemSpider ID2953104

More details:

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

Benzamide, 4-(1-methylethoxy)-N-[[4-(1-methylethyl)phenyl]methyl]-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-4-isopropoxy-N-(4-isopropylbenzyl)benzamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-4-isopropoxy-N-(4-isopropylbenzyl)benzamide [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydrothiophen-3-yl)-4-isopropoxy-N-(4-isopropylbenzyl)benzamide
N-(1,1-Dioxydotétrahydro-3-thiophényl)-4-isopropoxy-N-(4-isopropylbenzyl)benzamide [French] [ACD/IUPAC Name]
620559-23-1 [RN]
N-(1,1-dioxidotetrahydro-3-thienyl)-4-isopropoxy-N-(4-isopropylbenzyl)benzamide
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-[4-(propan-2-yl)benzyl]-4-(propan-2-yloxy)benzamide
N-(1,1-dioxothiolan-3-yl)[4-(methylethoxy)phenyl]-N-{[4-(methylethyl)phenyl]methyl}carboxamide
N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxy-N-[(4-propan-2-ylphenyl)methyl]benzamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 642.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 342.4±31.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 119.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 522.92
    ACD/KOC (pH 5.5): 3072.26
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 522.92
    ACD/KOC (pH 7.4): 3072.26
    Polar Surface Area: 72 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 50.5±5.0 dyne/cm
    Molar Volume: 356.6±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-012  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  1.282
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.682E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -12.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9398
   Biowin2 (Non-Linear Model)     :   0.9187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0627  (months      )
   Biowin4 (Primary Survey Model) :   3.4420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2211
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2106
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 16.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  2.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.7815 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.141E+005
      Log Koc:  5.057 

 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 = 2.180 (BCF = 151.3)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+011  hours   (4.397E+009 days)
    Half-Life from Model Lake : 1.151E+012  hours   (4.796E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       4.88e-005       3.26         1000       
   Water     8.83            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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