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ChemSpider 2D Image | 3-Chloroindazole | C7H5ClN2

3-Chloroindazole

  • Molecular FormulaC7H5ClN2
  • Average mass152.581 Da
  • Monoisotopic mass152.014130 Da
  • ChemSpider ID86569

More details:

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

1H-Indazole, 3-chloro- [ACD/Index Name]
249-444-9 [EINECS]
29110-74-5 [RN]
3-Chlor-1H-indazol [German] [ACD/IUPAC Name]
3-Chloro-1H-indazole [ACD/IUPAC Name]
3-Chloro-1H-indazole [French] [ACD/IUPAC Name]
3-Chloroindazole
457891-36-0 [RN]
[29110-74-5] [RN]
1H-Indazole, 3-chloro- (8CI 9CI)
More...

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

MFCD00067527 [DBID]
335207_ALDRICH [DBID]
AC-907/25014153 [DBID]
CCRIS 4693 [DBID]
NCI60_003959 [DBID]
NSC42179 [DBID]
NSC44503 [DBID]
ZINC00155715 [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: 309.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 169.9±6.0 °C
    Index of Refraction: 1.703
    Molar Refractivity: 41.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.56
    ACD/KOC (pH 5.5): 421.14
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.56
    ACD/KOC (pH 7.4): 421.13
    Polar Surface Area: 29 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 107.0±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-005  (Modified Grain method)
    MP  (exp database):  149 deg C
    Subcooled liquid VP: 0.0011 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):  1836
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  309.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.605E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -4.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.2362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2972
   Biowin6 (MITI Non-Linear Model):   0.1655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 6.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.000136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3246 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.5
      Log Koc:  2.252 

 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 = 0.747 (BCF = 5.584)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2710  hours   (112.9 days)
    Half-Life from Model Lake : 2.967E+004  hours   (1236 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.486           10.1         1000       
   Water     32.2            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 827 hr

    Click to predict properties on the Chemicalize site


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