ChemSpider 2D Image | N-[3-Cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide | C24H30N2O2S

N-[3-Cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide

  • Molecular FormulaC24H30N2O2S
  • Average mass410.572 Da
  • Monoisotopic mass410.202789 Da
  • ChemSpider ID3490187

More details:

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

Acetamide, N-[3-cyano-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]-2-(3,5-dimethylphenoxy)- [ACD/Index Name]
N-[3-Cyan-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[3-Cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-[3-Cyano-6-(2-méthyl-2-butanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]-2-(3,5-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
2-(3,5-dimethylphenoxy)-N-[6-(1,1-dimethylpropyl)-3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)]acetamide
515872-70-5 [RN]
JXDQJHOWYJJQOJ-UHFFFAOYSA-N
MFCD03759435
N-(3-cyano-6-tert-pentyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-(3,5-dimethylphenoxy)acetamide
N-[3-cyano-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]-2-(3,5-dimethylphenoxy)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41927372 [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: 617.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.3±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 117.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.89
    ACD/LogD (pH 5.5): 6.33
    ACD/BCF (pH 5.5): 37939.87
    ACD/KOC (pH 5.5): 65962.97
    ACD/LogD (pH 7.4): 6.33
    ACD/BCF (pH 7.4): 37939.12
    ACD/KOC (pH 7.4): 65961.66
    Polar Surface Area: 90 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 50.9±5.0 dyne/cm
    Molar Volume: 352.7±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-013  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.01106
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82392 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 :   6.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.225E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -7.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1265
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2311
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4252
 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):  3.23E-008 Pa (2.42E-010 mm Hg)
  Log Koa (Koawin est  ): 13.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93 
       Octanol/air (Koa) model:  8.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.7473 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.549 Min
   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    :  2.787E+005
      Log Koc:  5.445 

 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 = 3.909 (BCF = 8109)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.798E+006  hours   (7.49E+004 days)
    Half-Life from Model Lake : 1.961E+007  hours   (8.171E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.00392         0.758        1000       
   Water     1.6             4.32e+003    1000       
   Soil      48              8.64e+003    1000       
   Sediment  50.4            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

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