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ChemSpider 2D Image | N-(Adamantan-1-ylmethyl)-7-methoxy-1-[2-(4-morpholinyl)ethyl]-1H-indazole-3-carboxamide | C26H36N4O3

N-(Adamantan-1-ylmethyl)-7-methoxy-1-[2-(4-morpholinyl)ethyl]-1H-indazole-3-carboxamide

  • Molecular FormulaC26H36N4O3
  • Average mass452.589 Da
  • Monoisotopic mass452.278748 Da
  • ChemSpider ID11666870

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density: 1.4±0.0 g/cm3
Boiling Point: 667.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±0.0 kJ/mol
Flash Point: 357.6±0.0 °C
Index of Refraction: 1.695
Molar Refractivity: 125.1±0.0 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 21.62
ACD/KOC (pH 5.5): 168.79
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 174.79
ACD/KOC (pH 7.4): 1364.71
Polar Surface Area: 69 Å2
Polarizability: 49.6±0.0 10-24cm3
Surface Tension: 55.6±0.0 dyne/cm
Molar Volume: 325.4±0.0 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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-014  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  0.1743
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.618 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -15.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1376
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6111  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0797
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5898
 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):  3.61E-009 Pa (2.71E-011 mm Hg)
  Log Koa (Koawin est  ): 20.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  830 
       Octanol/air (Koa) model:  8.45E+007 
   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 = 251.9245 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.232E+004
      Log Koc:  4.626 

 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 = 2.830 (BCF = 676.7)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.613E+014  hours   (1.922E+013 days)
    Half-Life from Model Lake : 5.033E+015  hours   (2.097E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       2.58e-007       1.02         1000       
   Water     3.49            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  6.44            3.89e+004    0          
     Persistence Time: 8.68e+003 hr

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