ChemSpider 2D Image | 6-Amino-3-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C14H16N6O

6-Amino-3-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC14H16N6O
  • Average mass284.316 Da
  • Monoisotopic mass284.138550 Da
  • ChemSpider ID3619024

More details:






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

6-Amino-3-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-3-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-3-méthyl-4-(1,3,5-triméthyl-1H-pyrazol-4-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-2,4-dihydro-3-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)- [ACD/Index Name]
492457-16-6 [RN]
6-amino-3-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-3-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
6-AMINO-3-METHYL-4-(1,3,5-TRIMETHYLPYRAZOL-4-YL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CARBONITRILE
6-amino-3-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
JYPHNPFXQGPYOH-UHFFFAOYSA-N

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

AK-968/41022347 [DBID]
MLS000698205 [DBID]
SMR000227903 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 578.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.8±30.1 °C
Index of Refraction: 1.725
Molar Refractivity: 77.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.32
ACD/KOC (pH 5.5): 144.59
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.33
ACD/KOC (pH 7.4): 144.83
Polar Surface Area: 106 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 194.0±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-010  (Modified Grain method)
    Subcooled liquid VP: 4.33E-008 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):  1.55e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99178 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -12.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4236
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1554  (months      )
   Biowin4 (Primary Survey Model) :   3.2186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2815
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0849
 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):  5.77E-006 Pa (4.33E-008 mm Hg)
  Log Koa (Koawin est  ): 13.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  3.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0440 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  312.8
      Log Koc:  2.495 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.773E+010  hours   (3.239E+009 days)
    Half-Life from Model Lake :  8.48E+011  hours   (3.533E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.03e-006       2.36         1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr




                    

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