ChemSpider 2D Image | Diethyl 5-amino-1H-pyrazole-1,4-dicarboxylate | C9H13N3O4

Diethyl 5-amino-1H-pyrazole-1,4-dicarboxylate

  • Molecular FormulaC9H13N3O4
  • Average mass227.217 Da
  • Monoisotopic mass227.090607 Da
  • ChemSpider ID498296

More details:

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

1H-Pyrazole-1,4-dicarboxylic acid, 5-amino-, diethyl ester [ACD/Index Name]
5-Amino-1H-pyrazole-1,4-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
5-Amino-pyrazole-1,4-dicarboxylic acid diethyl ester
Diethyl 5-amino-1H-pyrazole-1,4-dicarboxylate [ACD/IUPAC Name]
Diethyl-5-amino-1H-pyrazol-1,4-dicarboxylat [German] [ACD/IUPAC Name]
Pyrazole-1,4-dicarboxylic acid, 5-amino-, diethyl ester
1,4-diethyl 5-amino-1H-pyrazole-1,4-dicarboxylate
220131-60-2 [RN]
5-Amino-1,4-diethoxycarbonylpyrazole
diethyl 5-aminopyrazole-1,4-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04243448 [DBID]
BIM-0033025.P001 [DBID]
CBMicro_032969 [DBID]
ZINC00127735 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 365.4±45.0 °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: 174.8±28.7 °C
Index of Refraction: 1.566
Molar Refractivity: 54.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.53
ACD/KOC (pH 5.5): 85.84
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.53
ACD/KOC (pH 7.4): 85.84
Polar Surface Area: 96 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 167.1±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000399 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):  1.315e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -9.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5798
   Biowin2 (Non-Linear Model)     :   0.8760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3301
   Biowin6 (MITI Non-Linear Model):   0.1423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5275
 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):  0.0532 Pa (0.000399 mm Hg)
  Log Koa (Koawin est  ): 9.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-005 
       Octanol/air (Koa) model:  0.000701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00203 
       Mackay model           :  0.00449 
       Octanol/air (Koa) model:  0.0531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6531 E-12 cm3/molecule-sec
      Half-Life =     0.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00326 (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 :  3.776E-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 = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.74E+007  hours   (1.558E+006 days)
    Half-Life from Model Lake :  4.08E+008  hours   (1.7E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000324        15.4         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 997 hr

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