ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-4-(heptyloxy)-N-(4-methoxybenzyl)benzamide | C26H35NO5S

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-4-(heptyloxy)-N-(4-methoxybenzyl)benzamide

  • Molecular FormulaC26H35NO5S
  • Average mass473.625 Da
  • Monoisotopic mass473.223602 Da
  • ChemSpider ID3569403

More details:

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

Benzamide, 4-(heptyloxy)-N-[(4-methoxyphenyl)methyl]-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-4-(heptyloxy)-N-(4-methoxybenzyl)benzamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-4-(heptyloxy)-N-(4-methoxybenzyl)benzamide [ACD/IUPAC Name]
N-(1,1-Dioxydotétrahydro-3-thiophényl)-4-(heptyloxy)-N-(4-méthoxybenzyl)benzamide [French] [ACD/IUPAC Name]
573970-69-1 [RN]
N-(1,1-dioxidotetrahydro-3-thienyl)-4-(heptyloxy)-N-(4-methoxybenzyl)benzamide
N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-(heptyloxy)-N-(4-methoxybenzyl)benzamide
N-(1,1-dioxothiolan-3-yl)(4-heptyloxyphenyl)-N-[(4-methoxyphenyl)methyl]carboxamide
N-(1,1-dioxothiolan-3-yl)-4-heptoxy-N-[(4-methoxyphenyl)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: 687.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 369.6±31.5 °C
    Index of Refraction: 1.578
    Molar Refractivity: 130.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4675.44
    ACD/KOC (pH 5.5): 14738.46
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4675.44
    ACD/KOC (pH 7.4): 14738.46
    Polar Surface Area: 81 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 393.6±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-013  (Modified Grain method)
    Subcooled liquid VP: 8.23E-011 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):  0.1834
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.883E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1045
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7931  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1992
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7881
 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):  1.1E-008 Pa (8.23E-011 mm Hg)
  Log Koa (Koawin est  ): 17.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  273 
       Octanol/air (Koa) model:  1.38E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1202 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.27E+005
      Log Koc:  5.356 

 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 = 2.690 (BCF = 490)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+012  hours   (4.871E+010 days)
    Half-Life from Model Lake : 1.275E+013  hours   (5.314E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000144        2.51         1000       
   Water     10.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  6.12            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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