ChemSpider 2D Image | 3-methyl-5-phenylpyrazole | C10H10N2

3-methyl-5-phenylpyrazole

  • Molecular FormulaC10H10N2
  • Average mass158.200 Da
  • Monoisotopic mass158.084396 Da
  • ChemSpider ID17727

More details:

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

1H-Pyrazole, 5-methyl-3-phenyl- [ACD/Index Name]
222-099-1 [EINECS]
3347-62-4 [RN]
3-methyl-5-phenylpyrazole
5-Methyl-3-phenyl-1H-pyrazol [German] [ACD/IUPAC Name]
5-Methyl-3-phenyl-1H-pyrazole [ACD/IUPAC Name]
5-Méthyl-3-phényl-1H-pyrazole [French] [ACD/IUPAC Name]
[3347-62-4] [RN]
1H-Pyrazole, 3-methyl-5-phenyl- (9CI)
1H-Pyrazole,3-methyl-5-phenyl-
More...

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

0XFX19D77A [DBID]
MFCD00022385 [DBID]
AN-308/25123039 [DBID]
BRN 0004208 [DBID]
Enamine_001202 [DBID]
EU-0067663 [DBID]
MFCD00524752 [DBID]
NSC 78454 [DBID]
NSC78454 [DBID]
UNII:0XFX19D77A [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 333.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 156.2±12.2 °C
Index of Refraction: 1.591
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.55
ACD/KOC (pH 5.5): 639.88
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.87
ACD/KOC (pH 7.4): 643.44
Polar Surface Area: 29 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 142.5±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000318 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):  660.1
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -4.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7967  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3323
   Biowin6 (MITI Non-Linear Model):   0.2663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1099
 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):  0.0424 Pa (0.000318 mm Hg)
  Log Koa (Koawin est  ): 7.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-005 
       Octanol/air (Koa) model:  4.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00255 
       Mackay model           :  0.00563 
       Octanol/air (Koa) model:  0.00036 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.7919 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  594.9
      Log Koc:  2.774 

 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 = 1.125 (BCF = 13.33)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2354  hours   (98.08 days)
    Half-Life from Model Lake : 2.579E+004  hours   (1074 days)

 Removal In Wastewater Treatment:
    Total removal:               2.79  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           1.54         1000       
   Water     28.2            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.161           3.24e+003    0          
     Persistence Time: 441 hr

Click to predict properties on the Chemicalize site


Advertisement