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ChemSpider 2D Image | (5-thien-2-yl-1H-pyrazol-3-yl)methanol | C8H8N2OS

(5-thien-2-yl-1H-pyrazol-3-yl)methanol

  • Molecular FormulaC8H8N2OS
  • Average mass180.227 Da
  • Monoisotopic mass180.035736 Da
  • ChemSpider ID5416587

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

(5-thien-2-yl-1H-pyrazol-3-yl)methanol
[5-(2-Thienyl)-1H-pyrazol-3-yl]methanol [ACD/IUPAC Name]
[5-(2-Thienyl)-1H-pyrazol-3-yl]methanol [German] [ACD/IUPAC Name]
[5-(2-Thiényl)-1H-pyrazol-3-yl]méthanol [French] [ACD/IUPAC Name]
[5-(thiophen-2-yl)-1H-pyrazol-3-yl]methanol
1H-Pyrazole-3-methanol, 5-(2-thienyl)- [ACD/Index Name]
852228-02-5 [RN]
(3-(thiophen-2-yl)-1H-pyrazol-5-yl)methanol
(3-thiophen-2-yl-1H-pyrazol-5-yl)methanol
(5-(2-thienyl)pyrazol-3-yl)methan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03880856 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 426.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 211.9±25.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 48.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.85
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 3.61
    ACD/KOC (pH 5.5): 87.15
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.61
    ACD/KOC (pH 7.4): 87.17
    Polar Surface Area: 77 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 67.3±3.0 dyne/cm
    Molar Volume: 129.6±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-008  (Modified Grain method)
    Subcooled liquid VP: 5.64E-007 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):  1.319e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.994E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -9.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8205
   Biowin2 (Non-Linear Model)     :   0.8274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3143
   Biowin6 (MITI Non-Linear Model):   0.2113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5798
 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):  7.52E-005 Pa (5.64E-007 mm Hg)
  Log Koa (Koawin est  ): 10.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0399 
       Octanol/air (Koa) model:  0.00519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.59 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.3690 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.85
      Log Koc:  1.275 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+008  hours   (5.265E+006 days)
    Half-Life from Model Lake : 1.379E+009  hours   (5.744E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000381        1.46         1000       
   Water     36.4            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr

    Click to predict properties on the Chemicalize site


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