ChemSpider 2D Image | 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde | C12H10ClN3O4

3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde

  • Molecular FormulaC12H10ClN3O4
  • Average mass295.678 Da
  • Monoisotopic mass295.035980 Da
  • ChemSpider ID2925539

More details:

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

3-[(4-Chlor-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-[(4-Chloro-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde [ACD/IUPAC Name]
3-[(4-Chloro-3-nitro-1H-pyrazol-1-yl)méthyl]-4-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
514801-13-9 [RN]
Benzaldehyde, 3-[(4-chloro-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxy- [ACD/Index Name]
3-((4-Chloro-3-nitro-1H-pyrazol-1-yl)methyl)-4-methoxybenzaldehyde
3-(4-Chloro-3-nitro-pyrazol-1-ylmethyl)-4-methoxy-
3-(4-Chloro-3-nitro-pyrazol-1-ylmethyl)-4-methoxy-benzaldehyde
3-[(4-chloro-3-nitropyrazolyl)methyl]-4-methoxybenzaldehyde
More...

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

ZINC02573205 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 509.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.0±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 72.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.11
    ACD/KOC (pH 5.5): 388.69
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.11
    ACD/KOC (pH 7.4): 388.69
    Polar Surface Area: 90 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 56.5±7.0 dyne/cm
    Molar Volume: 201.9±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-008  (Modified Grain method)
    Subcooled liquid VP: 3.12E-006 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):  33.58
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -9.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5359
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1338  (months      )
   Biowin4 (Primary Survey Model) :   3.4212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2353
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0517
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4341 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.6
      Log Koc:  2.259 

 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 = 1.282 (BCF = 19.14)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.674E+008  hours   (1.531E+007 days)
    Half-Life from Model Lake : 4.008E+009  hours   (1.67E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       2.06e-005       8.43         1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement