ChemSpider 2D Image | N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4,5-triethoxybenzamide | C26H34N2O4S

N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4,5-triethoxybenzamide

  • Molecular FormulaC26H34N2O4S
  • Average mass470.624 Da
  • Monoisotopic mass470.223938 Da
  • ChemSpider ID3455418

More details:

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

Benzamide, N-[3-cyano-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]-3,4,5-triethoxy- [ACD/Index Name]
N-[3-Cyan-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4,5-triethoxybenzamid [German] [ACD/IUPAC Name]
N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4,5-triethoxybenzamide [ACD/IUPAC Name]
N-[3-Cyano-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]-3,4,5-triéthoxybenzamide [French] [ACD/IUPAC Name]
354544-69-7 [RN]
AC1N76TL
AC1Q360D
AGN-PC-0K8UCL
AKOS003254146
MFCD01343138
More...

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

AK-968/37156120 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 568.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.5±30.1 °C
    Index of Refraction: 1.572
    Molar Refractivity: 130.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.55
    ACD/LogD (pH 5.5): 6.33
    ACD/BCF (pH 5.5): 37909.18
    ACD/KOC (pH 5.5): 65924.73
    ACD/LogD (pH 7.4): 6.33
    ACD/BCF (pH 7.4): 37906.77
    ACD/KOC (pH 7.4): 65920.54
    Polar Surface Area: 109 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 51.3±5.0 dyne/cm
    Molar Volume: 396.5±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.01079
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057112 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -10.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2524
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4024
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4429
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 15.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  1.7E+003 
   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 = 222.4877 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   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    :  2.988E+005
      Log Koc:  5.475 

 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 = 3.578 (BCF = 3783)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.923E+008  hours   (4.135E+007 days)
    Half-Life from Model Lake : 1.083E+010  hours   (4.51E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.00526         0.88         1000       
   Water     2.56            4.32e+003    1000       
   Soil      57.9            8.64e+003    1000       
   Sediment  39.6            3.89e+004    0          
     Persistence Time: 7.52e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement