ChemSpider 2D Image | 1-Phenyl-4-methyl-3-pyrazolidone | C10H12N2O

1-Phenyl-4-methyl-3-pyrazolidone

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID88746

More details:






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

1H-pyrazol-3-ol, 4,5-dihydro-4-methyl-1-phenyl-
1-Phenyl-4-methyl-3-pyrazolidone
220-180-6 [EINECS]
2654-57-1 [RN]
3-Pyrazolidinone, 4-methyl-1-phenyl- [ACD/Index Name]
4-Methyl-1-phenyl-3-pyrazolidinon [German] [ACD/IUPAC Name]
4-Methyl-1-phenyl-3-pyrazolidinone [ACD/IUPAC Name]
4-Méthyl-1-phényl-3-pyrazolidinone [French] [ACD/IUPAC Name]
4-methyl-1-phenylpyrazolidin-3-one
[2654-57-1]
More...

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

59MUO871OM [DBID]
UNII:59MUO871OM [DBID]
. [DBID]
AG-205/25011066 [DBID]
AI3-60150 [DBID]
AIDS126035 [DBID]
AIDS-126035 [DBID]
BAS 00367184 [DBID]
ChemDiv3_006639 [DBID]
NSC 96628 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.552
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.39
ACD/KOC (pH 5.5): 100.41
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.36
ACD/KOC (pH 7.4): 99.71
Polar Surface Area: 32 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 156.5±3.0 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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  5570
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8338e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.796E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -7.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7917
   Biowin2 (Non-Linear Model)     :   0.9093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1114
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4170
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 9.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.000301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.0235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2731 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176
      Log Koc:  2.245 

 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 = 0.214 (BCF = 1.636)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.515E+006  hours   (1.048E+005 days)
    Half-Life from Model Lake : 2.744E+007  hours   (1.143E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00677         6.22         1000       
   Water     32.9            360          1000       
   Soil      67              720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 619 hr




                    

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