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Search term: MF = 'C_{19}H_{13}N_{5}O_{2}'
ChemSpider 2D Image | MFCD01946298 | C19H13N5O2

MFCD01946298

  • Molecular FormulaC19H13N5O2
  • Average mass343.339 Da
  • Monoisotopic mass343.106934 Da
  • ChemSpider ID565280

More details:

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

6-Amino-4-[5-(2-cyanophenyl)-2-furyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-[5-(2-cyanophényl)-2-furyl]-3-méthyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-4-[5-(2-cyanphenyl)-2-furyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
MFCD01946298
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-[5-(2-cyanophenyl)-2-furanyl]-2,4-dihydro-3-methyl- [ACD/Index Name]
315244-95-2 [RN]
6-amino-4-[5-(2-cyanophenyl)(2-furyl)]-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
6-amino-4-[5-(2-cyanophenyl)furan-2-yl]-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-4-[5-(2-cyano-phenyl)-furan-2-yl]-3-methyl-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-4-[5-(2-cyanophenyl)furan-2-yl]-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
More...

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

AF-399/14569017 [DBID]
BAS 02072966 [DBID]
MLS000029255 [DBID]
SMR000011022 [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: 684.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.6±31.5 °C
Index of Refraction: 1.707
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.85
ACD/KOC (pH 5.5): 771.29
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.87
ACD/KOC (pH 7.4): 771.57
Polar Surface Area: 125 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 88.3±5.0 dyne/cm
Molar Volume: 233.0±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-013  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  1027
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  298.76 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 :   5.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.468E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -13.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5932
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0923  (months      )
   Biowin4 (Primary Survey Model) :   3.2053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1435
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1657
 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):  2.27E-008 Pa (1.7E-010 mm Hg)
  Log Koa (Koawin est  ): 15.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.6155 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.705E+004
      Log Koc:  4.887 

 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 = 0.710 (BCF = 5.128)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.063E+012  hours   (8.594E+010 days)
    Half-Life from Model Lake :  2.25E+013  hours   (9.375E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       3.7e-005        1.9          1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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