ChemSpider 2D Image | Ethyl 5-amino-1-carbamoyl-3-(methylsulfanyl)-1H-pyrazole-4-carboxylate | C8H12N4O3S

Ethyl 5-amino-1-carbamoyl-3-(methylsulfanyl)-1H-pyrazole-4-carboxylate

  • Molecular FormulaC8H12N4O3S
  • Average mass244.271 Da
  • Monoisotopic mass244.063004 Da
  • ChemSpider ID2036182

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

1H-Pyrazole-4-carboxylic acid, 5-amino-1-(aminocarbonyl)-3-(methylthio)-, ethyl ester [ACD/Index Name]
5-Amino-1-carbamoyl-3-(méthylsulfanyl)-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-amino-1-carbamoyl-3-(methylsulfanyl)-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-5-amino-1-carbamoyl-3-(methylsulfanyl)-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
40277-24-5 [RN]
AC1MBR80
AGN-PC-0KKKFA
AKOS004909903
ethyl 5-amino-1-carbamoyl-3-(methylthio)-1H-pyrazole-4-carboxylate
ethyl 5-amino-1-carbamoyl-3-methylsulfanylpyrazole-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03851876 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 469.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.6±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 58.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.95
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.95
Polar Surface Area: 139 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 64.5±7.0 dyne/cm
Molar Volume: 155.8±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.54E-007 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):  1462
       log Kow used: -0.08 (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 :   3.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.473E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -14.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5717
   Biowin2 (Non-Linear Model)     :   0.8472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2217
   Biowin6 (MITI Non-Linear Model):   0.0553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5970
 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):  0.000101 Pa (7.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7225 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.612 (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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.765E+013  hours   (1.152E+012 days)
    Half-Life from Model Lake : 3.016E+014  hours   (1.257E+013 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       1.14e-009       6.3          1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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