ChemSpider 2D Image | tert-butyl 2H,4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate | C10H15N3O2

tert-butyl 2H,4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate

  • Molecular FormulaC10H15N3O2
  • Average mass209.245 Da
  • Monoisotopic mass209.116425 Da
  • ChemSpider ID5487530

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

1280210-79-8 [RN]
2,6-dihydro-4h-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester
2,6-Dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2,6-dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-carboxylat [German] [ACD/IUPAC Name]
657428-42-7 [RN]
Pyrrolo[3,4-c]pyrazole-5(4H)-carboxylic acid, 2,6-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl 1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
tert-butyl 2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
tert-butyl 2H,4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

657428-42-7,1280210-79-8 [DBID]
CCRIS 4693 [DBID]
ZINC04243146 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 366.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 175.1±27.9 °C
    Index of Refraction: 1.564
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.85
    ACD/KOC (pH 5.5): 178.47
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 9.96
    ACD/KOC (pH 7.4): 180.31
    Polar Surface Area: 58 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 168.3±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000241 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):  2289
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7721.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.464E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -9.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5435
   Biowin2 (Non-Linear Model)     :   0.3371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0118
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1530
 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):  0.0321 Pa (0.000241 mm Hg)
  Log Koa (Koawin est  ): 10.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-005 
       Octanol/air (Koa) model:  0.0183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00336 
       Mackay model           :  0.00741 
       Octanol/air (Koa) model:  0.594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.1522 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.2
      Log Koc:  2.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.107E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.984E+011  years  
  Kb Half-Life at pH 7: 1.984E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.412 (BCF = 2.585)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.358E+007  hours   (3.899E+006 days)
    Half-Life from Model Lake : 1.021E+009  hours   (4.254E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000106        2.12         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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