ChemSpider 2D Image | N-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4,5-trimethoxybenzamide | C20H22N2O4S

N-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4,5-trimethoxybenzamide

  • Molecular FormulaC20H22N2O4S
  • Average mass386.465 Da
  • Monoisotopic mass386.130035 Da
  • ChemSpider ID2406714

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

Benzamide, N-(3-cyano-4,5,6,7-tetrahydro-6-methylbenzo[b]thien-2-yl)-3,4,5-trimethoxy- [ACD/Index Name]
N-(3-Cyan-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-(3-Cyano-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
448941-91-1 [RN]
AC1MKBN2
AGN-PC-0K0BKQ
AKOS000458175
AKOS016036831
MolPort-002-007-066
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06855359 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 514.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.8±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 102.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 527.14
    ACD/KOC (pH 5.5): 3089.99
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 527.10
    ACD/KOC (pH 7.4): 3089.77
    Polar Surface Area: 109 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 57.6±5.0 dyne/cm
    Molar Volume: 299.3±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-012  (Modified Grain method)
    Subcooled liquid VP: 4.59E-010 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):  9.585
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.777 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 :   2.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4764
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0342  (months      )
   Biowin4 (Primary Survey Model) :   3.6617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4361
   Biowin6 (MITI Non-Linear Model):   0.0663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0275
 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):  6.12E-008 Pa (4.59E-010 mm Hg)
  Log Koa (Koawin est  ): 13.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49 
       Octanol/air (Koa) model:  13.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.4467 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  1.081E+004
      Log Koc:  4.034 

 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 = 1.395 (BCF = 24.81)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.919E+009  hours   (2.049E+008 days)
    Half-Life from Model Lake : 5.366E+010  hours   (2.236E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.00352         0.935        1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.175           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

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