ChemSpider 2D Image | methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate | C9H11N3O3

methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

  • Molecular FormulaC9H11N3O3
  • Average mass209.202 Da
  • Monoisotopic mass209.080048 Da
  • ChemSpider ID2048438

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

163213-38-5 [RN]
4H-Pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid, 5,6,7,8-tetrahydro-4-oxo-, methyl ester [ACD/Index Name]
4-Oxo-5,6,7,8-tétrahydro-4H-pyrazolo[1,5-a][1,4]diazépine-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
Methyl 4-oxo-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate [ACD/IUPAC Name]
Methyl-4-oxo-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-carboxylat [German] [ACD/IUPAC Name]
MFCD02570753 [MDL number]
[163213-38-5] [RN]
4H-Pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid,5,6,7,8-tetrahydro-4-oxo-, methyl ester
Methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo-[1,5-a][1,4]diazepine-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_000392 [DBID]
CCRIS 4693 [DBID]
ZINC04050300 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 508.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 261.1±26.8 °C
    Index of Refraction: 1.658
    Molar Refractivity: 51.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.40
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.91
    ACD/LogD (pH 7.4): -0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.91
    Polar Surface Area: 73 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 58.1±7.0 dyne/cm
    Molar Volume: 140.9±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-007  (Modified Grain method)
    Subcooled liquid VP: 1.45E-005 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):  1.043e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6078e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -10.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0323
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8229  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9803  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6279
   Biowin6 (MITI Non-Linear Model):   0.6609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0950
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 11.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3458 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.16E+009  hours   (1.317E+008 days)
    Half-Life from Model Lake : 3.447E+010  hours   (1.436E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.58e-006       15.7         1000       
   Water     36.7            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

    Click to predict properties on the Chemicalize site


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