ChemSpider 2D Image | ETAZOLATE | C14H19N5O2

ETAZOLATE

  • Molecular FormulaC14H19N5O2
  • Average mass289.333 Da
  • Monoisotopic mass289.153870 Da
  • ChemSpider ID3162

More details:






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

1-Ethyl-4-((1-methylethylidene)hydrazino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic Acid Ethyl Ester
1-Éthyl-4-(2-isopropylidènehydrazino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazolo(3,4-b)pyridine-5-carboxylic acid, 1-ethyl-4-((1-methylethylidene)hydrazino)-, ethyl ester
1H-Pyrazolo[3,4-b]pyridine-5-carboxylic acid, 1-ethyl-4-[2-(1-methylethylidene)hydrazinyl]-, ethyl ester [ACD/Index Name]
3736
51022-77-6 [RN]
ETAZOLATE [INN]
Ethyl 1-ethyl-4-(2-isopropylidenehydrazino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate [ACD/IUPAC Name]
ethyl 1-ethyl-4-[2-(propan-2-ylidene)hydrazinyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
Ethyl-1-ethyl-4-(2-isopropylidenhydrazino)-1H-pyrazolo[3,4-b]pyridin-5-carboxylat [German] [ACD/IUPAC Name]
More...

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

AIDS156122 [DBID]
AIDS-156122 [DBID]
Lopac-E-1896 [DBID]
NCGC00015403-01 [DBID]
NCGC00024590-01 [DBID]
NSC163611 [DBID]
NSC163611 (HYDROCHLORIDE) [DBID]
SQ 20009 [DBID]
SQ-20009 [DBID]
Tocris-0438 [DBID]
  • Miscellaneous
    • Chemical Class:

      A pyrazolopyridine that is 1<element>H</element>-pyrazolo[3,4-<ital>b</ital>]pyridine which is substituted at positions 1, 4, and 5 by ethyl, 2-isopropylidenehydrazino, and ethoxycarbonyl groups, resp ectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. ChEBI CHEBI:138502

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 427.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.4±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 79.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 126.97
ACD/KOC (pH 5.5): 1103.66
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.32
ACD/KOC (pH 7.4): 1141.45
Polar Surface Area: 81 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 230.9±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  67.08
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.151E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7840
   Biowin2 (Non-Linear Model)     :   0.9516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3120
   Biowin6 (MITI Non-Linear Model):   0.0994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5508
 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):  0.000527 Pa (3.95E-006 mm Hg)
  Log Koa (Koawin est  ): 13.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0057 
       Octanol/air (Koa) model:  16.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3538 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5113
      Log Koc:  3.709 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.396 (BCF = 24.88)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.242E+009  hours   (2.184E+008 days)
    Half-Life from Model Lake : 5.718E+010  hours   (2.383E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.91e-006       4.18         1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form