ChemSpider 2D Image | 1-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-(10H-phenothiazin-10-yl)-2-propanol | C20H21N3OS

1-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-(10H-phenothiazin-10-yl)-2-propanol

  • Molecular FormulaC20H21N3OS
  • Average mass351.465 Da
  • Monoisotopic mass351.140533 Da
  • ChemSpider ID2171669

More details:






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

1-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-(10H-phenothiazin-10-yl)-2-propanol [ACD/IUPAC Name]
1-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-(10H-phenothiazin-10-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(3,5-Diméthyl-1H-pyrazol-1-yl)-3-(10H-phénothiazin-10-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(3,5-dimethyl-1H-pyrazol-1-yl)-3-(10H-phenothiazin-10-yl)propan-2-ol
10H-Phenothiazine-10-ethanol, α-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
1-(3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
1-(3,5-Dimethyl-pyrazol-1-yl)-3-phenothiazin-10-yl-propan-2-ol
1-(3,5-dimethylpyrazolyl)-3-phenothiazin-10-ylpropan-2-ol
345244-89-5 [RN]
More...

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

AF-399/15128076 [DBID]
ChemDiv3_014893 [DBID]
MLS000110155 [DBID]
SMR000106087 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 552.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 287.9±30.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 103.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2074.83
    ACD/KOC (pH 5.5): 8232.66
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2080.68
    ACD/KOC (pH 7.4): 8255.87
    Polar Surface Area: 67 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 276.8±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) =  4.68
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  491.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.83E-012  (Modified Grain method)
        Subcooled liquid VP: 3.4E-010 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):  0.0471
           log Kow used: 4.68 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.4543 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.78E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.761E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.68  (KowWin est)
      Log Kaw used:  -11.709  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.389
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6430
       Biowin2 (Non-Linear Model)     :   0.1264
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1779  (months      )
       Biowin4 (Primary Survey Model) :   3.0450  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0521
       Biowin6 (MITI Non-Linear Model):   0.0067
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8223
     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):  4.53E-008 Pa (3.4E-010 mm Hg)
      Log Koa (Koawin est  ): 16.389
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  66.2 
           Octanol/air (Koa) model:  6.01E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 222.5174 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.577 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4778
          Log Koc:  3.679 
    
     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 = 2.257 (BCF = 180.6)
           log Kow used: 4.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.296E+010  hours   (9.568E+008 days)
        Half-Life from Model Lake : 2.505E+011  hours   (1.044E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              65.05  percent
        Total biodegradation:        0.59  percent
        Total sludge adsorption:    64.46  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       0.000712        1.15         1000       
       Water     7.32            1.44e+003    1000       
       Soil      81.7            2.88e+003    1000       
       Sediment  10.9            1.3e+004     0          
         Persistence Time: 3.15e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement