ChemSpider 2D Image | 3-((4,5,6,7-Tetrahydro-1H-Indazol-3-Yl)Methyl)Glutarimide | C13H17N3O2

3-((4,5,6,7-Tetrahydro-1H-Indazol-3-Yl)Methyl)Glutarimide

  • Molecular FormulaC13H17N3O2
  • Average mass247.293 Da
  • Monoisotopic mass247.132080 Da
  • ChemSpider ID237474

More details:

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

2,6-Piperidinedione, 4-[(4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]- [ACD/Index Name]
3-((4,5,6,7-Tetrahydro-1H-Indazol-3-Yl)Methyl)Glutarimide
4-(4,5,6,7-Tetrahydro-1H-indazol-3-ylmethyl)-2,6-piperidindion [German] [ACD/IUPAC Name]
4-(4,5,6,7-Tetrahydro-1H-indazol-3-ylmethyl)-2,6-piperidinedione [ACD/IUPAC Name]
4-(4,5,6,7-Tétrahydro-1H-indazol-3-ylméthyl)-2,6-pipéridinedione [French] [ACD/IUPAC Name]
26365-85-5 [RN]
26511-61-5 [RN]
4-(4,5,6,7-TETRAHYDRO-1H-INDAZOL-3-YLMETHYL)PIPERIDINE-2,6-DIONE
JZ1U5IKG44

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

AIDS126475 [DBID]
AIDS-126475 [DBID]
NCI60_000263 [DBID]
NSC 112141 [DBID]
NSC112141 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.6±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.49
ACD/KOC (pH 5.5): 231.18
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.55
ACD/KOC (pH 7.4): 248.04
Polar Surface Area: 75 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 192.2±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-012  (Modified Grain method)
    Subcooled liquid VP: 7.38E-010 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):  1847
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4736.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.937E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -10.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7938
   Biowin2 (Non-Linear Model)     :   0.7735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0993
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0301
 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):  9.84E-008 Pa (7.38E-010 mm Hg)
  Log Koa (Koawin est  ): 11.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.5 
       Octanol/air (Koa) model:  0.0524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.807 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8020 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  470.8
      Log Koc:  2.673 

 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 = 0.312 (BCF = 2.051)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.935E+008  hours   (1.639E+007 days)
    Half-Life from Model Lake : 4.292E+009  hours   (1.788E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0442          4.37         1000       
   Water     37.4            900          1000       
   Soil      62.4            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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