ChemSpider 2D Image | 6-Amino-4-(2-chlorophenyl)-3-{[(4-methylphenyl)sulfanyl]methyl}-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C21H17ClN4OS

6-Amino-4-(2-chlorophenyl)-3-{[(4-methylphenyl)sulfanyl]methyl}-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC21H17ClN4OS
  • Average mass408.904 Da
  • Monoisotopic mass408.081146 Da
  • ChemSpider ID2234677

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

6-Amino-4-(2-chlorophenyl)-3-{[(4-methylphenyl)sulfanyl]methyl}-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(2-chlorophényl)-3-{[(4-méthylphényl)sulfanyl]méthyl}-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-4-(2-chlorphenyl)-3-{[(4-methylphenyl)sulfanyl]methyl}-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(2-chlorophenyl)-2,4-dihydro-3-[[(4-methylphenyl)thio]methyl]- [ACD/Index Name]
(4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
354555-02-5 [RN]
6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-4-(2-chlorophenyl)-3-{[(4-methylphenyl)sulfanyl]methyl}-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-4-(2-chlorophenyl)-3-{[(4-methylphenyl)thio]methyl}-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
AC1MGJK1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/13612006 [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: 649.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 346.8±31.5 °C
    Index of Refraction: 1.718
    Molar Refractivity: 111.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1681.29
    ACD/KOC (pH 5.5): 7087.54
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1681.33
    ACD/KOC (pH 7.4): 7087.72
    Polar Surface Area: 113 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 79.0±5.0 dyne/cm
    Molar Volume: 282.0±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-013  (Modified Grain method)
    Subcooled liquid VP: 4.31E-011 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):  4.671
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4515 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 :   1.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -13.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0725
   Biowin2 (Non-Linear Model)     :   0.9872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8232  (months      )
   Biowin4 (Primary Survey Model) :   3.0106  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1563
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4348
 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):  5.75E-009 Pa (4.31E-011 mm Hg)
  Log Koa (Koawin est  ): 17.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  522 
       Octanol/air (Koa) model:  6.1E+004 
   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 =  93.9817 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.366 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.451E+005
      Log Koc:  5.389 

 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 = 2.460 (BCF = 288.2)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.548E+011  hours   (3.978E+010 days)
    Half-Life from Model Lake : 1.042E+013  hours   (4.34E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.000215        2.66         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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