ChemSpider 2D Image | Cyclohexyl cyano[3-(1-piperidinyl)-2-quinoxalinyl]acetate | C22H26N4O2

Cyclohexyl cyano[3-(1-piperidinyl)-2-quinoxalinyl]acetate

  • Molecular FormulaC22H26N4O2
  • Average mass378.467 Da
  • Monoisotopic mass378.205566 Da
  • ChemSpider ID576028

More details:

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

2-Quinoxalineacetic acid, α-cyano-3-(1-piperidinyl)-, cyclohexyl ester [ACD/Index Name]
Cyano[3-(1-pipéridinyl)-2-quinoxalinyl]acétate de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl cyano[3-(1-piperidinyl)-2-quinoxalinyl]acetate [ACD/IUPAC Name]
Cyclohexyl-cyan[3-(1-piperidinyl)-2-chinoxalinyl]acetat [German] [ACD/IUPAC Name]
840495-93-4 [RN]
cyclohexyl 2-cyano-2-(3-(piperidin-1-yl)quinoxalin-2-yl)acetate
cyclohexyl 2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetate
cyclohexyl 2-cyano-2-(3-piperidylquinoxalin-2-yl)acetate
cyclohexyl 2-cyano-2-[3-(piperidin-1-yl)quinoxalin-2-yl]acetate
Cyclohexyl cyano[3-(piperidin-1-yl)quinoxalin-2-yl]acetate

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

MLS000040167 [DBID]
SMR000042901 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 566.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.3±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 106.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 79 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 62.8±5.0 dyne/cm
    Molar Volume: 304.4±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-011  (Modified Grain method)
    Subcooled liquid VP: 6.86E-009 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):  0.1345
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -12.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8433
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1658  (months      )
   Biowin4 (Primary Survey Model) :   3.1774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5762
 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):  9.15E-007 Pa (6.86E-009 mm Hg)
  Log Koa (Koawin est  ): 17.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28 
       Octanol/air (Koa) model:  5.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9826 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.947E+004
      Log Koc:  4.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.244E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.786  years  
  Kb Half-Life at pH 7:      97.857  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.109 (BCF = 1287)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+011  hours   (5.125E+009 days)
    Half-Life from Model Lake : 1.342E+012  hours   (5.591E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       7.03e-006       3.42         1000       
   Water     6.35            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  17.4            1.3e+004     0          
     Persistence Time: 3.44e+003 hr

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