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ChemSpider 2D Image | 2-Isopropyl-5-methyl-1,2-dihydro-3H-pyrazol-3-one | C7H12N2O

2-Isopropyl-5-methyl-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC7H12N2O
  • Average mass140.183 Da
  • Monoisotopic mass140.094955 Da
  • ChemSpider ID15075356

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

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  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Isopropyl-5-methyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
2-Isopropyl-5-methyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2-Isopropyl-5-méthyl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-(1-methylethyl)- [ACD/Index Name]
342402-19-1 [RN]
5-Methyl-2-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one
934-49-6 [RN]

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

Density: 1.0±0.0 g/cm3
Boiling Point: 192.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 42.8±0.0 kJ/mol
Flash Point: 70.0±0.0 °C
Index of Refraction: 1.487
Molar Refractivity: 39.1±0.0 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.16
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.17
Polar Surface Area: 32 Å2
Polarizability: 15.5±0.0 10-24cm3
Surface Tension: 31.8±0.0 dyne/cm
Molar Volume: 135.7±0.0 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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00227  (Modified Grain method)
    Subcooled liquid VP: 0.00733 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):  5204
       log Kow used: -0.12 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.046E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -8.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8894  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1211
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3580
 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):  0.977 Pa (0.00733 mm Hg)
  Log Koa (Koawin est  ): 7.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-006 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000111 
       Mackay model           :  0.000246 
       Octanol/air (Koa) model:  0.0016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6736 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.4
      Log Koc:  2.015 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.04E+006  hours   (1.267E+005 days)
    Half-Life from Model Lake : 3.317E+007  hours   (1.382E+006 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       0.00526         2.23         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 575 hr

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