ChemSpider 2D Image | (4Z)-4-[(Hydroxyamino)methylene]-5-(hydroxymethyl)-2-methyl-3(4H)-pyridinone | C8H10N2O3

(4Z)-4-[(Hydroxyamino)methylene]-5-(hydroxymethyl)-2-methyl-3(4H)-pyridinone

  • Molecular FormulaC8H10N2O3
  • Average mass182.177 Da
  • Monoisotopic mass182.069138 Da
  • ChemSpider ID4539572
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-[(Hydroxyamino)methylen]-5-(hydroxymethyl)-2-methyl-3(4H)-pyridinon [German] [ACD/IUPAC Name]
(4Z)-4-[(Hydroxyamino)methylene]-5-(hydroxymethyl)-2-methyl-3(4H)-pyridinone [ACD/IUPAC Name]
(4Z)-4-[(Hydroxyamino)méthylène]-5-(hydroxyméthyl)-2-méthyl-3(4H)-pyridinone [French] [ACD/IUPAC Name]
3(4H)-Pyridinone, 4-[(hydroxyamino)methylene]-5-(hydroxymethyl)-2-methyl-, (4Z)- [ACD/Index Name]
(4E)-4-[(hydroxyamino)methylidene]-5-(hydroxymethyl)-2-methylpyridin-3-one
5-21-13-00052 [Beilstein]
708-08-7 [RN]
Isonicotinaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, oxime
Oxime du pyridoxal [French]
Pyridoxal, oxime
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0153114 [DBID]
Maybridge4_003411 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 362.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.4±6.0 kJ/mol
Flash Point: 172.8±30.7 °C
Index of Refraction: 1.596
Molar Refractivity: 45.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.31
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.35
Polar Surface Area: 82 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 133.2±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-008  (Modified Grain method)
    Subcooled liquid VP: 4.4E-007 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):  1.287e+005
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.923E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -13.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8264
   Biowin2 (Non-Linear Model)     :   0.7477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9341  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5112
   Biowin6 (MITI Non-Linear Model):   0.4037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3763
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.1794 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.71
      Log Koc:  1.030 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.007E+011  hours   (3.336E+010 days)
    Half-Life from Model Lake : 8.734E+012  hours   (3.639E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.31e-008       1.28         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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