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Search term: MF = 'C_{27}H_{31}N_{5}O_{4}'
ChemSpider 2D Image | 1-Methoxy-2-propanyl cyano{3-[4-(2-ethoxyphenyl)-1-piperazinyl]-2-quinoxalinyl}acetate | C27H31N5O4

1-Methoxy-2-propanyl cyano{3-[4-(2-ethoxyphenyl)-1-piperazinyl]-2-quinoxalinyl}acetate

  • Molecular FormulaC27H31N5O4
  • Average mass489.566 Da
  • Monoisotopic mass489.237610 Da
  • ChemSpider ID2936723

More details:

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

1-Methoxy-2-propanyl cyano{3-[4-(2-ethoxyphenyl)-1-piperazinyl]-2-quinoxalinyl}acetate [ACD/IUPAC Name]
1-Methoxy-2-propanyl-cyan{3-[4-(2-ethoxyphenyl)-1-piperazinyl]-2-chinoxalinyl}acetat [German] [ACD/IUPAC Name]
2-Quinoxalineacetic acid, α-cyano-3-[4-(2-ethoxyphenyl)-1-piperazinyl]-, 2-methoxy-1-methylethyl ester [ACD/Index Name]
Cyano{3-[4-(2-éthoxyphényl)-1-pipérazinyl]-2-quinoxalinyl}acétate de 1-méthoxy-2-propanyle [French] [ACD/IUPAC Name]
1-methoxypropan-2-yl 2-cyano-2-(3-(4-(2-ethoxyphenyl)piperazin-1-yl)quinoxalin-2-yl)acetate
1-methoxypropan-2-yl 2-cyano-2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
1-Methoxypropan-2-yl cyano{3-[4-(2-ethoxyphenyl)piperazin-1-yl]quinoxalin-2-yl}acetate
499116-29-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 681.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.0±3.0 kJ/mol
    Flash Point: 365.8±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 135.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    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: 101 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 397.7±3.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  0.2852
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.216E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -18.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3697
   Biowin2 (Non-Linear Model)     :   0.3001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5987  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1176
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7840
 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):  2.65E-009 Pa (1.99E-011 mm Hg)
  Log Koa (Koawin est  ): 22.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  6.19E+009 
   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 = 225.1173 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5988
      Log Koc:  3.777 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.764E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.247  years  
  Kb Half-Life at pH 7:      32.471  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.187 (BCF = 153.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.377E+017  hours   (9.904E+015 days)
    Half-Life from Model Lake : 2.593E+018  hours   (1.08E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       7.95e-010       1.14         1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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