ChemSpider 2D Image | saterinone | C27H30N4O4

saterinone

  • Molecular FormulaC27H30N4O4
  • Average mass474.552 Da
  • Monoisotopic mass474.226715 Da
  • ChemSpider ID59283

More details:

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

(±)-1,2-Dihydro-5-(p-(2-hydroxy-3-(4-(o-methoxyphenyl)-1-piperazinyl)propoxy)phenyl)-6-methyl-2-oxonicotinonitrile
102669-89-6 [RN]
3-Pyridinecarbonitrile, 1,2-dihydro-5-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy]phenyl]-6-methyl-2-oxo- [ACD/Index Name]
5-(4-{2-Hydroxy-3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy}phenyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
5-(4-{2-Hydroxy-3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy}phenyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
5-(4-{2-Hydroxy-3-[4-(2-méthoxyphényl)-1-pipérazinyl]propoxy}phényl)-6-méthyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
5-(4-{2-Hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy}phenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
saterinone [INN]
UNII:W4P85FO7GS
5-(4-(2-hydroxy-3-(4-(2-methoxyphenyl)piperazin-1-yl)propoxy)phenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
More...

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

BDF-8634 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 733.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 112.4±3.0 kJ/mol
    Flash Point: 397.5±32.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 132.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 1.97
    ACD/KOC (pH 5.5): 19.04
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 53.22
    ACD/KOC (pH 7.4): 513.84
    Polar Surface Area: 98 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 362.6±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-020  (Modified Grain method)
    Subcooled liquid VP: 1.22E-016 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):  1.92
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.973E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -23.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0508
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0110  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0804
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9827
 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):  1.63E-014 Pa (1.22E-016 mm Hg)
  Log Koa (Koawin est  ): 26.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+008 
       Octanol/air (Koa) model:  3.45E+013 
   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 = 299.8703 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.681 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.159000 E-17 cm3/molecule-sec
      Half-Life =     0.363 Days (at 7E11 mol/cm3)
      Half-Life =      8.707 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    :  6160
      Log Koc:  3.790 

 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 = 0.876 (BCF = 7.52)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.448E+021  hours   (3.937E+020 days)
    Half-Life from Model Lake : 1.031E+023  hours   (4.294E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       5.09e-009       0.779        1000       
   Water     7.65            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  0.164           3.89e+004    0          
     Persistence Time: 6.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement