ChemSpider 2D Image | 3-{[1-(2-Biphenylyl)-2,2,3,3-tetramethylcyclopropyl]ethynyl}-5-chloro-N,N-diethyl-2H-indazol-2-amine | C32H34ClN3

3-{[1-(2-Biphenylyl)-2,2,3,3-tetramethylcyclopropyl]ethynyl}-5-chloro-N,N-diethyl-2H-indazol-2-amine

  • Molecular FormulaC32H34ClN3
  • Average mass496.086 Da
  • Monoisotopic mass495.244141 Da
  • ChemSpider ID17278849

More details:

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

2H-Indazol-2-amine, 3-[2-(1-[1,1'-biphenyl]-2-yl-2,2,3,3-tetramethylcyclopropyl)ethynyl]-5-chloro-N,N-diethyl- [ACD/Index Name]
3-{[1-(2-Biphenylyl)-2,2,3,3-tetramethylcyclopropyl]ethinyl}-5-chlor-N,N-diethyl-2H-indazol-2-amin [German] [ACD/IUPAC Name]
3-{[1-(2-Biphenylyl)-2,2,3,3-tetramethylcyclopropyl]ethynyl}-5-chloro-N,N-diethyl-2H-indazol-2-amine [ACD/IUPAC Name]
3-{[1-(2-Biphénylyl)-2,2,3,3-tétraméthylcyclopropyl]éthynyl}-5-chloro-N,N-diéthyl-2H-indazol-2-amine [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 620.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.3±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 153.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.96
ACD/LogD (pH 5.5): 9.02
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1913648.88
ACD/LogD (pH 7.4): 9.02
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1919227.00
Polar Surface Area: 21 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 451.0±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) =  9.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-013  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  3.082e-006
       log Kow used: 9.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7341e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.706E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.83  (KowWin est)
  Log Kaw used:  -9.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0948
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2819  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5112  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3548
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9213
 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):  8.71E-009 Pa (6.53E-011 mm Hg)
  Log Koa (Koawin est  ): 19.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  345 
       Octanol/air (Koa) model:  5.98E+006 
   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 =  61.1026 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  3.554E+008
      Log Koc:  8.551 

 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 = 0.939 (BCF = 8.685)
       log Kow used: 9.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.923E+008  hours   (8.014E+006 days)
    Half-Life from Model Lake : 2.098E+009  hours   (8.743E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0131          4.18         1000       
   Water     0.708           4.32e+003    1000       
   Soil      42.7            8.64e+003    1000       
   Sediment  56.6            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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