ChemSpider 2D Image | 1-(3,6-Dichloro-carbazol-9-yl)-3-(3,5-dimethyl-pyrazol-1-yl)-propan-2-ol | C20H19Cl2N3O

1-(3,6-Dichloro-carbazol-9-yl)-3-(3,5-dimethyl-pyrazol-1-yl)-propan-2-ol

  • Molecular FormulaC20H19Cl2N3O
  • Average mass388.290 Da
  • Monoisotopic mass387.090515 Da
  • ChemSpider ID2355958

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

1-(3,6-Dichlor-9H-carbazol-9-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(3,6-Dichloro-9H-carbazol-9-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-propanol [ACD/IUPAC Name]
1-(3,6-Dichloro-9H-carbazol-9-yl)-3-(3,5-diméthyl-1H-pyrazol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(3,6-dichloro-9H-carbazol-9-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-ol
1-(3,6-Dichloro-carbazol-9-yl)-3-(3,5-dimethyl-pyrazol-1-yl)-propan-2-ol
9H-Carbazole-9-ethanol, 3,6-dichloro-α-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
1-(3,6-dichlorocarbazol-9-yl)-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
3-(3,6-dichlorocarbazol-9-yl)-1-(3,5-dimethylpyrazolyl)propan-2-ol
310440-71-2 [RN]
GNF-PF-4106
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00340473 [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: 539.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 279.9±30.1 °C
    Index of Refraction: 1.672
    Molar Refractivity: 105.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 5.75
    ACD/BCF (pH 5.5): 13687.64
    ACD/KOC (pH 5.5): 31770.96
    ACD/LogD (pH 7.4): 5.75
    ACD/BCF (pH 7.4): 13725.09
    ACD/KOC (pH 7.4): 31857.87
    Polar Surface Area: 43 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 280.9±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-013  (Modified Grain method)
    Subcooled liquid VP: 2.7E-011 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):  0.007156
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -11.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4659
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9381  (months      )
   Biowin4 (Primary Survey Model) :   2.9492  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0810
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3611
 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):  3.6E-009 Pa (2.7E-011 mm Hg)
  Log Koa (Koawin est  ): 16.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  833 
       Octanol/air (Koa) model:  1.69E+004 
   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 = 221.1978 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 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    :  5.525E+004
      Log Koc:  4.742 

 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 = 2.792 (BCF = 619.2)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+010  hours   (5.655E+008 days)
    Half-Life from Model Lake : 1.481E+011  hours   (6.17E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.00802         1.16         1000       
   Water     5.22            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  35.4            1.3e+004     0          
     Persistence Time: 3.39e+003 hr

    Click to predict properties on the Chemicalize site


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