ChemSpider 2D Image | 4-(6-Amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl 2-furoate | C19H14N4O4

4-(6-Amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl 2-furoate

  • Molecular FormulaC19H14N4O4
  • Average mass362.339 Da
  • Monoisotopic mass362.101501 Da
  • ChemSpider ID491799

More details:

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

2-furancarboxylic acid [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester
2-Furancarboxylic acid, 4-(6-amino-5-cyano-2,4-dihydro-3-methylpyrano[2,3-c]pyrazol-4-yl)phenyl ester [ACD/Index Name]
2-Furoate de 4-(6-amino-5-cyano-3-méthyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phényle [French] [ACD/IUPAC Name]
4-(6-Amino-5-cyan-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl-2-furoat [German] [ACD/IUPAC Name]
4-(6-Amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl 2-furoate [ACD/IUPAC Name]
4-(6-amino-5-cyano-3-methyl-1,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl furan-2-carboxylate
4-(6-amino-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl)phenyl furan-2-carboxylate
Furan-2-carboxylic acid 4-(6-amino-5-cyano-3-methyl-1,4-dihydro-pyrano[2,3-c]pyrazol-4-yl)-phenyl ester
Furan-2-carboxylic acid, 4-(1,4-dihydro-6-amino-5-cyano-3-methylpyrano[2,3-c]pyrazol-4-yl)phenyl ester

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

A2266/0095452 [DBID]
MLS000090365 [DBID]
SMR000024975 [DBID]
ZINC00709689 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 646.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 344.9±31.5 °C
Index of Refraction: 1.689
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.29
ACD/KOC (pH 5.5): 669.92
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.32
ACD/KOC (pH 7.4): 670.20
Polar Surface Area: 127 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 82.7±5.0 dyne/cm
Molar Volume: 242.7±5.0 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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-012  (Modified Grain method)
    Subcooled liquid VP: 6.74E-010 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):  2134
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5356.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.747E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -13.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4513
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3673
   Biowin6 (MITI Non-Linear Model):   0.0570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2421
 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):  8.99E-008 Pa (6.74E-010 mm Hg)
  Log Koa (Koawin est  ): 14.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.4 
       Octanol/air (Koa) model:  74.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.9532 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6525
      Log Koc:  3.815 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.570E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.597  days   
  Kb Half-Life at pH 7:     105.970  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.320 (BCF = 2.088)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.595E+011  hours   (2.748E+010 days)
    Half-Life from Model Lake : 7.194E+012  hours   (2.998E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.34e-005       2.28         1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site


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