ChemSpider 2D Image | Ethyl 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylate | C9H12N2O2

Ethyl 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylate

  • Molecular FormulaC9H12N2O2
  • Average mass180.204 Da
  • Monoisotopic mass180.089874 Da
  • ChemSpider ID11494147

More details:

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

4H-Pyrrolo[1,2-b]pyrazole-2-carboxylic acid, 5,6-dihydro-, ethyl ester [ACD/Index Name]
5,6-Dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5,6-dihydro-4H-Pyrrolo[1,2-b]pyrazole-2-carboxylic acid ethyl ester
86477-09-0 [RN]
Ethyl 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylate [ACD/IUPAC Name]
Ethyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-carboxylat [German] [ACD/IUPAC Name]
[86477-09-0] [RN]
4H-Pyrrolo[1,2-b]pyrazole-2-carboxylicacid,5,6-dihydro-,ethylester
5,6-dihydro-4H-pyrrolo(1,2-b)pyrazole-2-carboxylic acid ethyl ester
5,6-Dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 320.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 147.3±24.6 °C
    Index of Refraction: 1.608
    Molar Refractivity: 48.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.48
    ACD/KOC (pH 5.5): 160.83
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.49
    ACD/KOC (pH 7.4): 160.83
    Polar Surface Area: 44 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 138.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00325  (Modified Grain method)
    Subcooled liquid VP: 0.0089 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):  1422
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9817.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.419E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -4.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8906
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8663  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5616
   Biowin6 (MITI Non-Linear Model):   0.6653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4971
 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):  1.19 Pa (0.0089 mm Hg)
  Log Koa (Koawin est  ): 6.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-006 
       Octanol/air (Koa) model:  1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.13E-005 
       Mackay model           :  0.000202 
       Octanol/air (Koa) model:  8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2538 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.6
      Log Koc:  1.704 

 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 = 0.731 (BCF = 5.38)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1808  hours   (75.34 days)
    Half-Life from Model Lake : 1.984E+004  hours   (826.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.988           10.6         1000       
   Water     32.5            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.0998          3.24e+003    0          
     Persistence Time: 428 hr

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