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Search term: LLHVRXFKIUMHND (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6-[4-(2-Furoyl)-1-piperazinyl]-8-(2-furyl)-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile | C24H24N4O3S

6-[4-(2-Furoyl)-1-piperazinyl]-8-(2-furyl)-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile

  • Molecular FormulaC24H24N4O3S
  • Average mass448.537 Da
  • Monoisotopic mass448.156921 Da
  • ChemSpider ID572566

More details:

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

1H-Thiopyrano[3,4-c]pyridine-5-carbonitrile, 8-(2-furanyl)-6-[4-(2-furanylcarbonyl)-1-piperazinyl]-3,4-dihydro-3,3-dimethyl- [ACD/Index Name]
6-[4-(2-Furoyl)-1-piperazinyl]-8-(2-furyl)-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
6-[4-(2-Furoyl)-1-piperazinyl]-8-(2-furyl)-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
6-[4-(2-Furoyl)-1-pipérazinyl]-8-(2-furyl)-3,3-diméthyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
6-[4-(2-Furoyl)piperazin-1-yl]-8-(2-furyl)-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
8-(2-furanyl)-6-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
372155-37-8 [RN]
6-[4-(2-furoyl)piperazino]-8-(2-furyl)-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
6-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]-8-(FURAN-2-YL)-3,3-DIMETHYL-1,4-DIHYDROTHIOPYRANO[3,4-C]PYRIDINE-5-CARBONITRILE
8-(furan-2-yl)-6-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000071241 [DBID]
SMR000039575 [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: 691.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 372.2±31.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 121.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 318.00
    ACD/KOC (pH 5.5): 2151.86
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 318.09
    ACD/KOC (pH 7.4): 2152.43
    Polar Surface Area: 112 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 72.9±5.0 dyne/cm
    Molar Volume: 324.4±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-013  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  0.6422
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.036 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -17.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5621
   Biowin2 (Non-Linear Model)     :   0.2626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3154  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4571
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8407
 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):  8.47E-009 Pa (6.35E-011 mm Hg)
  Log Koa (Koawin est  ): 21.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  354 
       Octanol/air (Koa) model:  3.7E+008 
   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 = 170.8402 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.472E+005
      Log Koc:  5.650 

 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 = 2.104 (BCF = 127)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+016  hours   (7.287E+014 days)
    Half-Life from Model Lake : 1.908E+017  hours   (7.95E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       3.11e-009       1.5          1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

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