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Search term: MF = 'C_{17}H_{12}N_{2}'
ChemSpider 2D Image | 1-(1-Naphthyl)-1H-indazole | C17H12N2

1-(1-Naphthyl)-1H-indazole

  • Molecular FormulaC17H12N2
  • Average mass244.291 Da
  • Monoisotopic mass244.100052 Da
  • ChemSpider ID9531904

More details:

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

1-(1-Naphthyl)-1H-indazol [German] [ACD/IUPAC Name]
1-(1-Naphthyl)-1H-indazole [ACD/IUPAC Name]
1-(1-Naphtyl)-1H-indazole [French] [ACD/IUPAC Name]
1H-Indazole, 1-(1-naphthalenyl)- [ACD/Index Name]
1-Naphthalen-1-yl-1H-indazole
93326-45-5 [RN]
1-(NAPHTHALEN-1-YL)INDAZOLE
MFCD09030170 [MDL number]
No [Formula]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 377.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 182.1±20.4 °C
Index of Refraction: 1.671
Molar Refractivity: 77.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1418.74
ACD/KOC (pH 5.5): 6276.70
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1418.75
ACD/KOC (pH 7.4): 6276.71
Polar Surface Area: 18 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 207.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-007  (Modified Grain method)
    Subcooled liquid VP: 3.46E-006 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):  0.5374
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.212E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6312
   Biowin2 (Non-Linear Model)     :   0.3869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0840
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 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):  0.000461 Pa (3.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.19 
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5244 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.72E+004
      Log Koc:  4.674 

 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 = 2.514 (BCF = 326.9)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.149E+006  hours   (2.979E+005 days)
    Half-Life from Model Lake : 7.799E+007  hours   (3.25E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00117         3.49         1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.77            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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