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ChemSpider 2D Image | 3-Chloro-2-(3-chlorophenyl)-2H-indazole | C13H8Cl2N2

3-Chloro-2-(3-chlorophenyl)-2H-indazole

  • Molecular FormulaC13H8Cl2N2
  • Average mass263.122 Da
  • Monoisotopic mass262.006439 Da
  • ChemSpider ID2057206

More details:

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

2H-Indazole, 3-chloro-2-(3-chlorophenyl)- [ACD/Index Name]
3-Chlor-2-(3-chlorphenyl)-2H-indazol [German] [ACD/IUPAC Name]
3-Chloro-2-(3-chlorophenyl)-2H-indazole [ACD/IUPAC Name]
3-Chloro-2-(3-chlorophényl)-2H-indazole [French] [ACD/IUPAC Name]
3-CHLORO-2-(3-CHLOROPHENYL)INDAZOLE
647824-34-8 [RN]
MFCD00120175 [MDL number]

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

ZINC00159382 [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: 286.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 127.2±25.1 °C
Index of Refraction: 1.668
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3356.44
ACD/KOC (pH 5.5): 11625.69
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3356.44
ACD/KOC (pH 7.4): 11625.69
Polar Surface Area: 18 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 190.5±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  4.355
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -7.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2574
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2045  (months      )
   Biowin4 (Primary Survey Model) :   3.1374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0074
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  0.003 Pa (2.25E-005 mm Hg)
  Log Koa (Koawin est  ): 11.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0349 
       Mackay model           :  0.0741 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0803 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0545 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+004
      Log Koc:  4.047 

 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 = 2.601 (BCF = 399.4)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+006  hours   (5.504E+004 days)
    Half-Life from Model Lake : 1.441E+007  hours   (6.004E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00335         9.48         1000       
   Water     8.14            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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