ChemSpider 2D Image | MFCD02633837 | C15H13N3O

MFCD02633837

  • Molecular FormulaC15H13N3O
  • Average mass251.283 Da
  • Monoisotopic mass251.105865 Da
  • ChemSpider ID647009

More details:






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

(1-PHENYL-3-(3-PYRIDINYL)-1H-PYRAZOL-4-YL)METHANOL
(1-phenyl-3-pyridin-3-yl-1h-pyrazol-4-yl)-methanol
[1-Phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]methanol [ACD/IUPAC Name]
[1-Phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]methanol [German] [ACD/IUPAC Name]
[1-Phényl-3-(3-pyridinyl)-1H-pyrazol-4-yl]méthanol [French] [ACD/IUPAC Name]
1H-Pyrazole-4-methanol, 1-phenyl-3-(3-pyridinyl)- [ACD/Index Name]
36640-64-9 [RN]
MFCD02633837
((2-(p-(oxiranylmethoxy)benzyl)phenoxy)methyl)oxirane
(1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOL-4-YL)METHANOL
More...

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

BAS 06989383 [DBID]
MLS000108767 [DBID]
SMR000104718 [DBID]
TimTec1_007694 [DBID]
ZINC00176722 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 246.3±27.3 °C
Index of Refraction: 1.648
Molar Refractivity: 74.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.51
ACD/KOC (pH 5.5): 247.02
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.65
ACD/KOC (pH 7.4): 249.20
Polar Surface Area: 51 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 206.1±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.02E-008 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):  1266
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -14.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7602
   Biowin2 (Non-Linear Model)     :   0.6724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1187
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8665
 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):  2.69E-006 Pa (2.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  3.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3452 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1341
      Log Koc:  3.127 

 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 = -0.210 (BCF = 0.6167)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.706E+013  hours   (7.109E+011 days)
    Half-Life from Model Lake : 1.861E+014  hours   (7.755E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.41e-008       3.6          1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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