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Search term: MF = 'C_{27}H_{28}N_{2}O_{5}'
ChemSpider 2D Image | Benzyl N-[(2E)-2-(benzoylamino)-3-(2-furyl)-2-propenoyl]leucinate | C27H28N2O5

Benzyl N-[(2E)-2-(benzoylamino)-3-(2-furyl)-2-propenoyl]leucinate

  • Molecular FormulaC27H28N2O5
  • Average mass460.522 Da
  • Monoisotopic mass460.199829 Da
  • ChemSpider ID4453544

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzyl N-[(2E)-2-(benzoylamino)-3-(2-furyl)-2-propenoyl]leucinate [ACD/IUPAC Name]
Benzyl N-[(2E)-2-(benzoylamino)-3-(2-furyl)prop-2-enoyl]leucinate
Benzyl-N-[(2E)-2-(benzoylamino)-3-(2-furyl)-2-propenoyl]leucinat [German] [ACD/IUPAC Name]
Leucine, N-[(2E)-2-(benzoylamino)-3-(2-furanyl)-1-oxo-2-propen-1-yl]-, phenylmethyl ester [ACD/Index Name]
N-[(2E)-2-(Benzoylamino)-3-(2-furyl)-2-propenoyl]leucinate de benzyle [French] [ACD/IUPAC Name]
(E)-benzyl 2-(2-benzamido-3-(furan-2-yl)acrylamido)-4-methylpentanoate
2-(2-Benzoylamino-3-furan-2-yl-acryloylamino)-4-methyl-pentanoic acid benzyl ester
BENZYL 2-[(2E)-3-(FURAN-2-YL)-2-(PHENYLFORMAMIDO)PROP-2-ENAMIDO]-4-METHYLPENTANOATE
BENZYL 2-[[(E)-2-BENZAMIDO-3-(FURAN-2-YL)PROP-2-ENOYL]AMINO]-4-METHYLPENTANOATE
benzyl N-{(2E)-3-(furan-2-yl)-2-[(phenylcarbonyl)amino]prop-2-enoyl}leucinate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2542/0108179 [DBID]
BAS 01258133 [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: 695.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.9±3.0 kJ/mol
    Flash Point: 374.5±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 129.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1094.09
    ACD/KOC (pH 5.5): 5211.37
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1093.07
    ACD/KOC (pH 7.4): 5206.54
    Polar Surface Area: 98 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 384.2±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-015  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.0312
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.680E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -11.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3790
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0547
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4778
 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):  1.65E-010 Pa (1.24E-012 mm Hg)
  Log Koa (Koawin est  ): 17.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+004 
       Octanol/air (Koa) model:  5.01E+004 
   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 =  82.6089 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.094E+005
      Log Koc:  5.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.088E-004  L/mol-sec
  Kb Half-Life at pH 8:     201.833  years  
  Kb Half-Life at pH 7:    2018.329  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.459 (BCF = 2875)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.174E+010  hours   (1.739E+009 days)
    Half-Life from Model Lake : 4.554E+011  hours   (1.897E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0461          2.51         1000       
   Water     7.48            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  39.4            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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