ChemSpider 2D Image | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide | C18H21N5O3S

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

  • Molecular FormulaC18H21N5O3S
  • Average mass387.456 Da
  • Monoisotopic mass387.136505 Da
  • ChemSpider ID1243468

More details:

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

1H-Pyrazole-1-butanamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-3,5-dimethyl-4-nitro- [ACD/Index Name]
N-(3-Cyan-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-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-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-4-(3,5-diméthyl-4-nitro-1H-pyrazol-1-yl)butanamide [French] [ACD/IUPAC Name]
4-(3,5-dimethyl-4-nitropyrazolyl)-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))butanamide
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-butyramide

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

A3740/0158457 [DBID]
ZINC01430654 [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: 652.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.5±31.5 °C
Index of Refraction: 1.698
Molar Refractivity: 103.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 262.94
ACD/KOC (pH 5.5): 1878.17
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 262.94
ACD/KOC (pH 7.4): 1878.17
Polar Surface Area: 145 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 269.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-013  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  5.283
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  580.3 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 :   3.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -11.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8845
   Biowin2 (Non-Linear Model)     :   0.9703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8871  (months      )
   Biowin4 (Primary Survey Model) :   3.1835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1198
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0915
 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):  9.79E-009 Pa (7.34E-011 mm Hg)
  Log Koa (Koawin est  ): 14.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  307 
       Octanol/air (Koa) model:  56.1 
   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 = 157.5626 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 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    :  1.149E+004
      Log Koc:  4.060 

 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 = 1.271 (BCF = 18.65)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.963E+010  hours   (1.234E+009 days)
    Half-Life from Model Lake : 3.232E+011  hours   (1.347E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00417         1.13         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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