ChemSpider 2D Image | (2R)-2-[(2-Methyl-5-phenyl-3-furoyl)amino]-3-phenylpropanoate | C21H18NO4

(2R)-2-[(2-Methyl-5-phenyl-3-furoyl)amino]-3-phenylpropanoate

  • Molecular FormulaC21H18NO4
  • Average mass348.372 Da
  • Monoisotopic mass348.124146 Da
  • ChemSpider ID5710503

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[(2-Methyl-5-phenyl-3-furoyl)amino]-3-phenylpropanoat [German] [ACD/IUPAC Name]
(2R)-2-[(2-Methyl-5-phenyl-3-furoyl)amino]-3-phenylpropanoate [ACD/IUPAC Name]
(2R)-2-[(2-Méthyl-5-phényl-3-furoyl)amino]-3-phénylpropanoate [French] [ACD/IUPAC Name]
D-Phenylalanine, N-[(2-methyl-5-phenyl-3-furanyl)carbonyl]-, ion(1-) [ACD/Index Name]

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

ZINC04851357 [DBID]

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

Density:
Boiling Point: 540.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 280.6±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 14.74
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-012  (Modified Grain method)
    Subcooled liquid VP: 5.37E-010 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):  1.425
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9446 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.356E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -12.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2296
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0060
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8178
 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):  7.16E-008 Pa (5.37E-010 mm Hg)
  Log Koa (Koawin est  ): 16.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.9 
       Octanol/air (Koa) model:  1.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2290 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.647E+004
      Log Koc:  4.217 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+011  hours   (6.972E+009 days)
    Half-Life from Model Lake : 1.825E+012  hours   (7.606E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.000125        4.33         1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.56            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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