ChemSpider 2D Image | (E)-1-(3,5-Dimethyl-1-pentyl-1H-pyrazol-4-yl)-N-hydroxymethanimine | C11H19N3O

(E)-1-(3,5-Dimethyl-1-pentyl-1H-pyrazol-4-yl)-N-hydroxymethanimine

  • Molecular FormulaC11H19N3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259174

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(3,5-Dimethyl-1-pentyl-1H-pyrazol-4-yl)-N-hydroxymethanimin [German] [ACD/IUPAC Name]
(E)-1-(3,5-Dimethyl-1-pentyl-1H-pyrazol-4-yl)-N-hydroxymethanimine [ACD/IUPAC Name]
(E)-1-(3,5-Diméthyl-1-pentyl-1H-pyrazol-4-yl)-N-hydroxyméthanimine [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-pentyl-, oxime [ACD/Index Name]
(3,5-dimethyl-1-pentylpyrazol-4-yl)(hydroxyimino)methane
(NE)-N-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methylidene]hydroxylamine
3,5-Dimethyl-1-pentyl-1H-pyrazole-4-carbaldehyde oxime
307327-56-6 [RN]
MFCD01912782
N-[(3,5-dimethyl-1-pentyl-1H-pyrazol-4-yl)methylidene]hydroxylamine

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 7.66E-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):  37.32
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.191E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -6.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8657
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8853  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3607
   Biowin6 (MITI Non-Linear Model):   0.2886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1677
 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):  0.00102 Pa (7.66E-006 mm Hg)
  Log Koa (Koawin est  ): 9.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00294 
       Octanol/air (Koa) model:  0.00105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0959 
       Mackay model           :  0.19 
       Octanol/air (Koa) model:  0.0776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5030 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3075
      Log Koc:  3.488 

 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 = 2.024 (BCF = 105.7)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.278E+004  hours   (1782 days)
    Half-Life from Model Lake : 4.668E+005  hours   (1.945E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.22            5.9          1000       
   Water     19.4            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.936           3.24e+003    0          
     Persistence Time: 619 hr

Click to predict properties on the Chemicalize site


Advertisement