ChemSpider 2D Image | N-[2-Methyl-5-(2-methyl-2-propanyl)-3-furoyl]phenylalanine | C19H23NO4

N-[2-Methyl-5-(2-methyl-2-propanyl)-3-furoyl]phenylalanine

  • Molecular FormulaC19H23NO4
  • Average mass329.390 Da
  • Monoisotopic mass329.162720 Da
  • ChemSpider ID518822

More details:

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

1397005-04-7 [RN]
2-[(5-TERT-BUTYL-2-METHYLFURAN-3-YL)FORMAMIDO]-3-PHENYLPROPANOIC ACID
N-[2-Methyl-5-(2-methyl-2-propanyl)-3-furoyl]phenylalanin [German] [ACD/IUPAC Name]
N-[2-Methyl-5-(2-methyl-2-propanyl)-3-furoyl]phenylalanine [ACD/IUPAC Name]
N-[2-Méthyl-5-(2-méthyl-2-propanyl)-3-furoyl]phénylalanine [French] [ACD/IUPAC Name]
Phenylalanine, N-[[5-(1,1-dimethylethyl)-2-methyl-3-furanyl]carbonyl]- [ACD/Index Name]
2-(5-(tert-butyl)-2-methylfuran-3-carboxamido)-3-phenylpropanoic acid
2-[(5-tert-butyl-2-methyl-3-furoyl)amino]-3-phenyl-propionic acid
2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2460/0104387 [DBID]
BAS 02826010 [DBID]
MFCD02222766 [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: 489.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 249.5±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 4.14
ACD/KOC (pH 5.5): 24.50
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 284.3±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-008 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):  1.411
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.694 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 :   2.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.696E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -11.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9271
   Biowin2 (Non-Linear Model)     :   0.9476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0932
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1318
 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-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 15.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0929 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3111
      Log Koc:  3.493 

 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: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.83E+009  hours   (2.013E+008 days)
    Half-Life from Model Lake : 5.269E+010  hours   (2.195E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       8.64e-005       3.88         1000       
   Water     10.2            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  6.25            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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