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Search term: DFSXCWPLAFSDBQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Methyl 5-amino-4-cyano-3-methyl-1H-pyrazole-1-carboxylate | C7H8N4O2

Methyl 5-amino-4-cyano-3-methyl-1H-pyrazole-1-carboxylate

  • Molecular FormulaC7H8N4O2
  • Average mass180.164 Da
  • Monoisotopic mass180.064728 Da
  • ChemSpider ID787296

More details:

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

1H-Pyrazole-1-carboxylic acid, 5-amino-4-cyano-3-methyl-, methyl ester [ACD/Index Name]
5-Amino-4-cyano-3-méthyl-1H-pyrazole-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-amino-4-cyano-3-methyl-1H-pyrazole-1-carboxylate [ACD/IUPAC Name]
Methyl-5-amino-4-cyan-3-methyl-1H-pyrazol-1-carboxylat [German] [ACD/IUPAC Name]
84095-94-3 [RN]
AC1LI7KC
AGN-PC-0JXT02
DFSXCWPLAFSDBQ-UHFFFAOYSA-N
MCULE-3704347638
methyl 5-amino-4-cyano-3-methylpyrazole-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-826/13532006 [DBID]
ZINC00478269 [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: 390.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.0±30.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 45.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.79
    ACD/LogD (pH 7.4): -0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.79
    Polar Surface Area: 94 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 127.8±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000343 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):  1.751e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8204e+005 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 :   2.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.592E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -9.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7897
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1320
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1069
 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):  0.0457 Pa (0.000343 mm Hg)
  Log Koa (Koawin est  ): 9.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-005 
       Octanol/air (Koa) model:  0.000504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00236 
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  0.0387 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3536 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00379 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.54E+007  hours   (1.475E+006 days)
    Half-Life from Model Lake : 3.862E+008  hours   (1.609E+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       0.000307        7.06         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr

    Click to predict properties on the Chemicalize site


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