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Search term: KVEOBXMMMLVLKY (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3-(4-Chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole | C13H13ClN2

3-(4-Chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole

  • Molecular FormulaC13H13ClN2
  • Average mass232.709 Da
  • Monoisotopic mass232.076721 Da
  • ChemSpider ID2047842

More details:






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

1H-Indazole, 3-(4-chlorophenyl)-4,5,6,7-tetrahydro- [ACD/Index Name]
3-(4-Chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole [ACD/IUPAC Name]
3-(4-Chlorophényl)-4,5,6,7-tétrahydro-1H-indazole [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-4,5,6,7-tetrahydro-1H-indazol [German] [ACD/IUPAC Name]
400075-81-2 [RN]
erk000071
MFCD00665629 [MDL number]

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

Bionet2_001466 [DBID]
ZINC04002478 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 455.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 261.7±14.3 °C
    Index of Refraction: 1.621
    Molar Refractivity: 65.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 860.45
    ACD/KOC (pH 5.5): 4381.75
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 864.78
    ACD/KOC (pH 7.4): 4403.81
    Polar Surface Area: 29 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 185.0±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) =  4.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  394.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  149.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.25E-007  (Modified Grain method)
        Subcooled liquid VP: 1.15E-005 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):  4.832
           log Kow used: 4.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.5263 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.99E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.961E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.43  (KowWin est)
      Log Kaw used:  -5.090  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.520
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5637
       Biowin2 (Non-Linear Model)     :   0.2392
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3286  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2096  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0131
       Biowin6 (MITI Non-Linear Model):   0.0240
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4315
     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):  0.00153 Pa (1.15E-005 mm Hg)
      Log Koa (Koawin est  ): 9.520
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00196 
           Octanol/air (Koa) model:  0.000813 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.066 
           Mackay model           :  0.135 
           Octanol/air (Koa) model:  0.0611 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  42.1127 E-12 cm3/molecule-sec
          Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.048 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6744
          Log Koc:  3.829 
    
     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 = 2.712 (BCF = 515.5)
           log Kow used: 4.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       4490  hours   (187.1 days)
        Half-Life from Model Lake : 4.911E+004  hours   (2046 days)
    
     Removal In Wastewater Treatment:
        Total removal:              52.30  percent
        Total biodegradation:        0.49  percent
        Total sludge adsorption:    51.80  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.193           6.1          1000       
       Water     14.7            900          1000       
       Soil      75.6            1.8e+003     1000       
       Sediment  9.42            8.1e+003     0          
         Persistence Time: 1.25e+003 hr
    
    
    
    
                        

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