ChemSpider 2D Image | 6-Amino-4-(5-methyl-2-thienyl)-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C18H14N4OS

6-Amino-4-(5-methyl-2-thienyl)-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC18H14N4OS
  • Average mass334.395 Da
  • Monoisotopic mass334.088837 Da
  • ChemSpider ID2184300

More details:

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

6-Amino-4-(5-methyl-2-thienyl)-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-4-(5-methyl-2-thienyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(5-methyl-2-thienyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(5-méthyl-2-thiényl)-3-phényl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-1,4-dihydro-4-(5-methyl-2-thienyl)-3-phenyl-
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-2,4-dihydro-4-(5-methyl-2-thienyl)-3-phenyl- [ACD/Index Name]
330158-64-0 [RN]
5087-78-5 [RN]
6-amino-4-(5-methyl(2-thienyl))-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
6-amino-4-(5-methylthiophen-2-yl)-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2435/0103179 [DBID]
AK-777/11282104 [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: 621.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.6±31.5 °C
Index of Refraction: 1.725
Molar Refractivity: 91.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.52
ACD/KOC (pH 5.5): 1434.85
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.51
ACD/KOC (pH 7.4): 1434.79
Polar Surface Area: 116 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 81.8±5.0 dyne/cm
Molar Volume: 231.5±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-012  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  196.6
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.752E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -11.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4185
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2164  (months      )
   Biowin4 (Primary Survey Model) :   3.2883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1067
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2884
 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):  7.89E-008 Pa (5.92E-010 mm Hg)
  Log Koa (Koawin est  ): 14.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38 
       Octanol/air (Koa) model:  109 
   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 = 102.9621 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.412E+004
      Log Koc:  4.382 

 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 = 1.406 (BCF = 25.45)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.617E+010  hours   (1.507E+009 days)
    Half-Life from Model Lake : 3.946E+011  hours   (1.644E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.000387        2.43         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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