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Search term: MF = 'C_{30}H_{27}N_{5}O_{2}'
ChemSpider 2D Image | Benzyl cyano(3-{4-[(E)-2-phenylvinyl]-1-piperazinyl}-2-quinoxalinyl)acetate | C30H27N5O2

Benzyl cyano(3-{4-[(E)-2-phenylvinyl]-1-piperazinyl}-2-quinoxalinyl)acetate

  • Molecular FormulaC30H27N5O2
  • Average mass489.568 Da
  • Monoisotopic mass489.216461 Da
  • ChemSpider ID4799873

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Quinoxalineacetic acid, α-cyano-3-[4-[(E)-2-phenylethenyl]-1-piperazinyl]-, phenylmethyl ester [ACD/Index Name]
Benzyl cyano(3-{4-[(E)-2-phenylvinyl]-1-piperazinyl}-2-quinoxalinyl)acetate [ACD/IUPAC Name]
Benzyl-cyan(3-{4-[(E)-2-phenylvinyl]-1-piperazinyl}-2-chinoxalinyl)acetat [German] [ACD/IUPAC Name]
Cyano(3-{4-[(E)-2-phénylvinyl]-1-pipérazinyl}-2-quinoxalinyl)acétate de benzyle [French] [ACD/IUPAC Name]
(E)-benzyl 2-cyano-2-(3-(4-styrylpiperazin-1-yl)quinoxalin-2-yl)acetate
578756-75-9 [RN]
benzyl 2-cyano-2-[3-[4-[(E)-2-phenylethenyl]piperazin-1-yl]quinoxalin-2-yl]acetate
benzyl cyano(3-{4-[(E)-2-phenylethenyl]piperazin-1-yl}quinoxalin-2-yl)acetate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 700.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.5±3.0 kJ/mol
    Flash Point: 377.2±32.9 °C
    Index of Refraction: 1.707
    Molar Refractivity: 146.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    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: 82 Å2
    Polarizability: 58.0±0.5 10-24cm3
    Surface Tension: 70.9±3.0 dyne/cm
    Molar Volume: 375.6±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-012 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):  0.5521
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.349E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -18.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8413
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7095  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7389  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3578
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6428
 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):  3E-010 Pa (2.25E-012 mm Hg)
  Log Koa (Koawin est  ): 23.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  2.58E+010 
   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 = 188.3629 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 192.9229 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.681 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.665 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.87E+006
      Log Koc:  6.688 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.837 (BCF = 686.8)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+017  hours   (5.951E+015 days)
    Half-Life from Model Lake : 1.558E+018  hours   (6.492E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       1.16e-008       1.3          1000       
   Water     3.48            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  6.57            3.89e+004    0          
     Persistence Time: 8.7e+003 hr

    Click to predict properties on the Chemicalize site


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