ChemSpider 2D Image | N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide | C19H23N5O3S

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide

  • Molecular FormulaC19H23N5O3S
  • Average mass401.483 Da
  • Monoisotopic mass401.152161 Da
  • ChemSpider ID2376532

More details:

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

1H-Pyrazole-1-acetamide, N-[3-cyano-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]-5-methyl-3-nitro- [ACD/Index Name]
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
N-[3-Cyan-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide [ACD/IUPAC Name]
N-[3-Cyano-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]-2-(5-méthyl-3-nitro-1H-pyrazol-1-yl)acétamide [French] [ACD/IUPAC Name]
355804-89-6 [RN]
AC1MK29P
AGN-PC-0JZ4I7
AKOS000556639
AKOS022092655
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37129025 [DBID]
BAS 00924104 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 641.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 341.7±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 108.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 451.97
    ACD/KOC (pH 5.5): 2767.76
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 451.33
    ACD/KOC (pH 7.4): 2763.86
    Polar Surface Area: 145 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 288.8±7.0 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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-013  (Modified Grain method)
    Subcooled liquid VP: 8.98E-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):  0.7816
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.16 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 :   6.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -11.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6393
   Biowin2 (Non-Linear Model)     :   0.7287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7188  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2320
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2806
 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):  1.2E-008 Pa (8.98E-011 mm Hg)
  Log Koa (Koawin est  ): 15.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  260 
   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 = 126.5470 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 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    :  1.429E+004
      Log Koc:  4.155 

 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 = 1.941 (BCF = 87.26)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.889E+010  hours   (7.871E+008 days)
    Half-Life from Model Lake : 2.061E+011  hours   (8.587E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00173         1.31         1000       
   Water     5.3             4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.475           3.89e+004    0          
     Persistence Time: 6.82e+003 hr

    Click to predict properties on the Chemicalize site


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