ChemSpider 2D Image | N-[2-(2,4-Dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamide | C19H25N3OS

N-[2-(2,4-Dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamide

  • Molecular FormulaC19H25N3OS
  • Average mass343.486 Da
  • Monoisotopic mass343.171844 Da
  • ChemSpider ID3773912

More details:

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

Butanamide, N-[2-(2,4-dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-ethyl- [ACD/Index Name]
N-[2-(2,4-Dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamid [German] [ACD/IUPAC Name]
N-[2-(2,4-Dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamide [ACD/IUPAC Name]
N-[2-(2,4-Diméthylphényl)-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]-2-éthylbutanamide [French] [ACD/IUPAC Name]
396723-91-4 [RN]
N-(2-(2,4-dimethylphenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-ethylbutanamide
N-[2-(2,4-dimethylphenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamide

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

EU-0039588 [DBID]
ZINC00190339 [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: 553.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.4±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 100.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3437.87
ACD/KOC (pH 5.5): 11826.38
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3438.40
ACD/KOC (pH 7.4): 11828.18
Polar Surface Area: 72 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 281.4±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  0.9879
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94298 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.944E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -13.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9035
   Biowin2 (Non-Linear Model)     :   0.8783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2362  (months      )
   Biowin4 (Primary Survey Model) :   3.4205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1379
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0493
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 18.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  7.4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6115 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.618E+004
      Log Koc:  4.209 

 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 = 2.759 (BCF = 574.4)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.323E+012  hours   (1.801E+011 days)
    Half-Life from Model Lake : 4.716E+013  hours   (1.965E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       1.37e-007       3.85         1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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