ChemSpider 2D Image | N'-Isopropylidene-1-[(5-methoxy-2-nitrophenoxy)methyl]-1H-pyrazole-3-carbohydrazide | C15H17N5O5

N'-Isopropylidene-1-[(5-methoxy-2-nitrophenoxy)methyl]-1H-pyrazole-3-carbohydrazide

  • Molecular FormulaC15H17N5O5
  • Average mass347.326 Da
  • Monoisotopic mass347.122955 Da
  • ChemSpider ID12542928

More details:

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

1H-Pyrazole-3-carboxylic acid, 1-[(5-methoxy-2-nitrophenoxy)methyl]-, 2-(1-methylethylidene)hydrazide [ACD/Index Name]
N'-Isopropyliden-1-[(5-methoxy-2-nitrophenoxy)methyl]-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
N'-Isopropylidene-1-[(5-methoxy-2-nitrophenoxy)methyl]-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
N'-Isopropylidène-1-[(5-méthoxy-2-nitrophénoxy)méthyl]-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
{1-[(5-methoxy-2-nitrophenoxy)methyl]pyrazol-3-yl}-N-(2-methyl-1-azaprop-1-enyl)carboxamide
1-(5-Methoxy-2-nitro-phenoxymethyl)-1H-pyrazole-3-carboxylic acid isopropylidene-hydrazide
1-(5-METHOXY-2-NITROPHENOXYMETHYL)-N`-(PROPAN-2-YLIDENE)PYRAZOLE-3-CARBOHYDRAZIDE
1-[(5-methoxy-2-nitrophenoxy)methyl]-N'-(1-methylethylidene)-1H-pyrazole-3-carbohydrazide
1-[(5-methoxy-2-nitrophenoxy)methyl]-N'-(propan-2-ylidene)-1H-pyrazole-3-carbohydrazide
1-[(5-METHOXY-2-NITROPHENOXY)METHYL]-N`-(PROPAN-2-YLIDENE)-1H-PYRAZOLE-3-CARBOHYDRAZIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.97
ACD/KOC (pH 5.5): 139.62
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.97
ACD/KOC (pH 7.4): 139.68
Polar Surface Area: 124 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 255.0±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-011  (Modified Grain method)
    Subcooled liquid VP: 5.98E-009 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):  6.836
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.895E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -14.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5410
   Biowin2 (Non-Linear Model)     :   0.5161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1458  (months      )
   Biowin4 (Primary Survey Model) :   3.3925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0266
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2882
 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):  7.97E-007 Pa (5.98E-009 mm Hg)
  Log Koa (Koawin est  ): 17.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76 
       Octanol/air (Koa) model:  4.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8189 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  738.8
      Log Koc:  2.869 

 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 = 1.629 (BCF = 42.58)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.085E+012  hours   (2.952E+011 days)
    Half-Life from Model Lake :  7.73E+013  hours   (3.221E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       1.73e-007       3.43         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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