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Search term: MF = 'C_{22}H_{26}N_{6}OS'
ChemSpider 2D Image | 5-Anilino-3-{[2-(dimethylamino)ethyl]sulfanyl}-8,8-dimethyl-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile | C22H26N6OS

5-Anilino-3-{[2-(dimethylamino)ethyl]sulfanyl}-8,8-dimethyl-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

  • Molecular FormulaC22H26N6OS
  • Average mass422.546 Da
  • Monoisotopic mass422.188873 Da
  • ChemSpider ID4090263

More details:

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

5-Anilino-3-{[2-(dimethylamino)ethyl]sulfanyl}-8,8-dimethyl-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridin-6-carbonitril [German] [ACD/IUPAC Name]
5-Anilino-3-{[2-(dimethylamino)ethyl]sulfanyl}-8,8-dimethyl-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile [ACD/IUPAC Name]
5-Anilino-3-{[2-(diméthylamino)éthyl]sulfanyl}-8,8-diméthyl-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile [French] [ACD/IUPAC Name]
8H-Pyrano[3,4-c]-1,2,4-triazolo[4,3-a]pyridine-6-carbonitrile, 3-[[2-(dimethylamino)ethyl]thio]-7,10-dihydro-8,8-dimethyl-5-(phenylamino)- [ACD/Index Name]
3-((2-(dimethylamino)ethyl)thio)-8,8-dimethyl-5-(phenylamino)-8,10-dihydro-7H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
3-(2-Dimethylamino-ethylsulfanyl)-7,7-dimethyl-4-phenylamino-6,9-dihydro-7H-8-oxa-1,2,3a-triaza-cyclopenta[a]naphthalene-5-carbonitrile
3-{[2-(dimethylamino)ethyl]sulfanyl}-8,8-dimethyl-5-(phenylamino)-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
900871-17-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.665
    Molar Refractivity: 121.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.68
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 13.82
    ACD/KOC (pH 7.4): 104.29
    Polar Surface Area: 104 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 327.8±7.0 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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.17  (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):  1.297
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.463 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -18.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0658
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5196  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5497  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6166
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7625
 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  ): 23.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38 
       Octanol/air (Koa) model:  7.46E+010 
   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 = 254.8103 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.381E+005
      Log Koc:  5.140 

 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 = 2.885 (BCF = 767)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.27E+017  hours   (1.363E+016 days)
    Half-Life from Model Lake : 3.568E+018  hours   (1.487E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       1.39e-011       1.01         1000       
   Water     3.4             4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  7.57            3.89e+004    0          
     Persistence Time: 8.8e+003 hr

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