ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide | C15H18N4O5

N-(2,5-Dimethoxyphenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide

  • Molecular FormulaC15H18N4O5
  • Average mass334.327 Da
  • Monoisotopic mass334.127716 Da
  • ChemSpider ID735035

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

1H-Pyrazole-1-acetamide, N-(2,5-dimethoxyphenyl)-3,5-dimethyl-4-nitro- [ACD/Index Name]
N-(2,5-Dimethoxyphenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-2-(3,5-diméthyl-4-nitro-1H-pyrazol-1-yl)acétamide [French] [ACD/IUPAC Name]
515151-15-2 [RN]
AC1LHOI9
AGN-PC-0JWV41
AKOS003796378
AMGXEUALHSDKKR-UHFFFAOYSA-N
MCULE-1303197578
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40709428 [DBID]
ZINC00371323 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 532.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.9±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 85.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.69
ACD/KOC (pH 5.5): 578.08
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.69
ACD/KOC (pH 7.4): 578.09
Polar Surface Area: 111 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 249.4±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  60.95
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.300E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -14.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8666
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9706  (months      )
   Biowin4 (Primary Survey Model) :   3.4796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2048
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7528
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 16.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  5.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.0831 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.1
      Log Koc:  2.196 

 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 = 0.843 (BCF = 6.965)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.644E+012  hours   (4.019E+011 days)
    Half-Life from Model Lake : 1.052E+014  hours   (4.384E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       7.73e-008       1.63         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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