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ChemSpider 2D Image | UQ9451500 | C4H6N2O

UQ9451500

  • Molecular FormulaC4H6N2O
  • Average mass98.103 Da
  • Monoisotopic mass98.048012 Da
  • ChemSpider ID7632

More details:

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

108-26-9 [RN]
2,4-Dihydro-5-methyl-3H-pyrazol-3-one
203-565-3 [EINECS]
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl- [ACD/Index Name]
3-Methyl-2-pyrazolin-5-one
3-Methyl-5-pyrazolone
5-Methyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-Methyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
5-Méthyl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
MFCD00020699 [MDL number]
More...

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

P378M0497D [DBID]
AIDS009162 [DBID]
AIDS-009162 [DBID]
BRN 0606503 [DBID]
CCRIS 4693 [DBID]
NSC 4120 [DBID] [RN]
NSC4120 [DBID]
UNII:P378M0497D [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 25.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.00
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.04
Polar Surface Area: 41 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 73.8±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-006  (Modified Grain method)
    MP  (exp database):  221 deg C
    Subcooled liquid VP: 0.00117 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):  3772
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6931e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.224E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -6.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9824  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4404
   Biowin6 (MITI Non-Linear Model):   0.4874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6365
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 6.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  5.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  4.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2187 E-12 cm3/molecule-sec
      Half-Life =     1.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.35
      Log Koc:  1.560 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.314E+004  hours   (1381 days)
    Half-Life from Model Lake : 3.616E+005  hours   (1.507E+004 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       0.376           41.3         1000       
   Water     39              360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 548 hr

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