ChemSpider 2D Image | 3-Amino-4-carbethoxypyrazole | C6H9N3O2

3-Amino-4-carbethoxypyrazole

  • Molecular FormulaC6H9N3O2
  • Average mass155.155 Da
  • Monoisotopic mass155.069473 Da
  • ChemSpider ID73512

More details:

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

1H-Pyrazole-4-carboxylic acid, 5-amino-, ethyl ester [ACD/Index Name]
230-262-3 [EINECS]
3-Amino-4-carbethoxypyrazole
5-Amino-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
6994-25-8 [RN]
Allopurinol Related Compound D
Ethyl 3-Aminopyrazole-4-carboxylate
Ethyl 5-amino-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-5-amino-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
MFCD00114562 [MDL number]
More...

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

9GY5HA1GAA [DBID]
MFCD00005238 [DBID]
19750-02-8/103259-35-4 [DBID]
A45009_ALDRICH [DBID]
BR-23899 [DBID]
BR-75880 [DBID]
CCRIS 4693 [DBID]
ChemDiv2_008143 [DBID]
EU-0096157 [DBID]
Maybridge1_004633 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 349.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.0±22.3 °C
Index of Refraction: 1.585
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.11
ACD/KOC (pH 5.5): 169.14
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.13
ACD/KOC (pH 7.4): 169.44
Polar Surface Area: 81 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 117.7±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000461 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):  2.049e+005
       log Kow used: -0.53 (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 :   1.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.274E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -9.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6141
   Biowin2 (Non-Linear Model)     :   0.9516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8616  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4946
   Biowin6 (MITI Non-Linear Model):   0.4589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5811
 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):  0.0615 Pa (0.000461 mm Hg)
  Log Koa (Koawin est  ): 8.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E-005 
       Octanol/air (Koa) model:  0.000158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00176 
       Mackay model           :  0.00389 
       Octanol/air (Koa) model:  0.0125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9914 E-12 cm3/molecule-sec
      Half-Life =     0.713 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00282 (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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.512E+007  hours   (2.713E+006 days)
    Half-Life from Model Lake : 7.104E+008  hours   (2.96E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000264        17.1         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


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