ChemSpider 2D Image | N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide | C22H29N5O3S

N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide

  • Molecular FormulaC22H29N5O3S
  • Average mass443.562 Da
  • Monoisotopic mass443.199097 Da
  • ChemSpider ID2254712

More details:

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

1H-Pyrazole-1-butanamide, N-[3-cyano-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]-3,5-dimethyl-4-nitro- [ACD/Index Name]
N-[3-Cyan-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamid [German] [ACD/IUPAC Name]
N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide [ACD/IUPAC Name]
N-[3-Cyano-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]-4-(3,5-diméthyl-4-nitro-1H-pyrazol-1-yl)butanamide [French] [ACD/IUPAC Name]
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
N-(6-tert-Butyl-3-cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-butyramide
N-[6-(tert-butyl)-3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)]-4-(3,5-dimethyl-4-nitropyrazolyl)butanamide

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

ZINC02886258 [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: 656.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.7±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 122.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5730.39
ACD/KOC (pH 5.5): 17049.06
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5730.39
ACD/KOC (pH 7.4): 17049.04
Polar Surface Area: 145 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 336.1±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-014  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.07132
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.121 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 :   1.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -11.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6739
   Biowin2 (Non-Linear Model)     :   0.7247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5509  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2251
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5050
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 15.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  1.09E+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 = 160.2614 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 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    :  8.202E+004
      Log Koc:  4.914 

 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 = 2.641 (BCF = 437.6)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+010  hours   (4.246E+008 days)
    Half-Life from Model Lake : 1.112E+011  hours   (4.632E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0078          1.12         1000       
   Water     5.32            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  5.47            3.89e+004    0          
     Persistence Time: 5.42e+003 hr

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