ChemSpider 2D Image | 4-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide | C17H21N3O3

4-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide

  • Molecular FormulaC17H21N3O3
  • Average mass315.367 Da
  • Monoisotopic mass315.158295 Da
  • ChemSpider ID1602774

More details:






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

1H-Pyrazole-1-butanamide, N-(4-ethoxyphenyl)-3,5-dimethyl-γ-oxo- [ACD/Index Name]
4-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamid [German] [ACD/IUPAC Name]
4-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide [ACD/IUPAC Name]
4-(3,5-Diméthyl-1H-pyrazol-1-yl)-N-(4-éthoxyphényl)-4-oxobutanamide [French] [ACD/IUPAC Name]
1H-pyrazole-1-butanamide, N-(4-ethoxyphenyl)-3,5-dimethyl-g-oxo-
385383-32-4 [RN]
4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
4-(3,5-Dimethyl-pyrazol-1-yl)-N-(4-ethoxy-phenyl)-4-oxo-butyramide
4-(3,5-dimethylpyrazolyl)-N-(4-ethoxyphenyl)-4-oxobutanamide
HKFCRQTUIVOMQT-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40688261 [DBID]
BAS 03077522 [DBID]
MLS000066826 [DBID]
SMR000071086 [DBID]
TimTec1_002927 [DBID]
ZINC02696517 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.574
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.29
ACD/KOC (pH 5.5): 481.76
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.30
ACD/KOC (pH 7.4): 481.79
Polar Surface Area: 73 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 267.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-010  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  39.41
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  414.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.707E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -12.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0488
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2402  (months      )
   Biowin4 (Primary Survey Model) :   3.5382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3684
   Biowin6 (MITI Non-Linear Model):   0.1362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7761
 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):  6.33E-006 Pa (4.75E-008 mm Hg)
  Log Koa (Koawin est  ): 14.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.9093 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.7
      Log Koc:  2.071 

 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 = 1.467 (BCF = 29.3)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.874E+010  hours   (2.448E+009 days)
    Half-Life from Model Lake : 6.408E+011  hours   (2.67E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.49e-006       1.21         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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