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

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

  • Molecular FormulaC15H18N4O5
  • Average mass334.327 Da
  • Monoisotopic mass334.127716 Da
  • ChemSpider ID612120

More details:






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

1H-Pyrazole-1-acetamide, N-(3,4-dimethoxyphenyl)-3,5-dimethyl-4-nitro- [ACD/Index Name]
N-(3,4-Dimethoxyphenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-2-(3,5-diméthyl-4-nitro-1H-pyrazol-1-yl)acétamide [French] [ACD/IUPAC Name]
358731-84-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
N-(3,4-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
N-(3,4-Dimethoxy-phenyl)-2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-acetamide
N-(3,4-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazolyl)acetamide
N-(3,4-dimethoxyphenyl)-2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetamide

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

A2199/0092571 [DBID]
AG-690/10498015 [DBID]
BAS 00414884 [DBID]
BIM-0026929.P001 [DBID]
CBMicro_026899 [DBID]
ZINC00084077 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.6±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: 2.45
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.58
ACD/KOC (pH 5.5): 334.25
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.58
ACD/KOC (pH 7.4): 334.25
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) =  2.05

 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):  55.61
       log Kow used: 2.05 (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]:  9.097E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -14.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.393
      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  ): 16.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  6.07E+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 = 157.0830 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 = 0.879 (BCF = 7.565)
       log Kow used: 2.05 (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:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       7.53e-008       1.63         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr




                    

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