ChemSpider 2D Image | N-(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide | C18H21N5O3S

N-(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide

  • Molecular FormulaC18H21N5O3S
  • Average mass387.456 Da
  • Monoisotopic mass387.136505 Da
  • ChemSpider ID3807941

More details:

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

1H-Pyrazole-1-butanamide, N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-5-methyl-3-nitro- [ACD/Index Name]
N-(3-Cyan-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamid [German] [ACD/IUPAC Name]
N-(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide [ACD/IUPAC Name]
N-(3-Cyano-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophén-2-yl)-4-(5-méthyl-3-nitro-1H-pyrazol-1-yl)butanamide [French] [ACD/IUPAC Name]
879459-05-9 [RN]
N-(3-cyano(4,5,6,7,8-pentahydrocyclohepta[1,2-d]thiophen-2-yl))-4-(5-methyl-3-nitropyrazolyl)butanamide
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
N-(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(5-methyl-3-nitro-pyrazol-1-yl)-butyramide

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

ZINC04873798 [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: 673.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.9±3.0 kJ/mol
    Flash Point: 361.3±31.5 °C
    Index of Refraction: 1.697
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.28
    ACD/KOC (pH 5.5): 982.04
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.28
    ACD/KOC (pH 7.4): 982.04
    Polar Surface Area: 145 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 62.4±7.0 dyne/cm
    Molar Volume: 270.0±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-013  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  5.9
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  908.2 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 :   4.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -11.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8299
   Biowin2 (Non-Linear Model)     :   0.9484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9619  (months      )
   Biowin4 (Primary Survey Model) :   3.2520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1333
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9352
 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):  9.17E-009 Pa (6.88E-011 mm Hg)
  Log Koa (Koawin est  ): 14.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  327 
       Octanol/air (Koa) model:  40.6 
   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 = 131.0515 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 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    :  1.256E+004
      Log Koc:  4.099 

 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 = 1.227 (BCF = 16.88)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.463E+010  hours   (1.026E+009 days)
    Half-Life from Model Lake : 2.686E+011  hours   (1.119E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.0054          1.28         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.132           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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