Found 176 results

Search term: MF = 'C_{21}H_{25}NO_{8}'
ChemSpider 2D Image | N-{2-[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-L-aspartic acid | C21H25NO8

N-{2-[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-L-aspartic acid

  • Molecular FormulaC21H25NO8
  • Average mass419.425 Da
  • Monoisotopic mass419.158020 Da
  • ChemSpider ID17467251

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

Acide N-{2-[(4-butyl-8-méthyl-2-oxo-2H-chromén-7-yl)oxy]propanoyl}-L-aspartique [French] [ACD/IUPAC Name]
L-Aspartic acid, N-[2-[(4-butyl-8-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-1-oxopropyl]- [ACD/Index Name]
N-{2-[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-L-asparaginsäure [German] [ACD/IUPAC Name]
N-{2-[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-L-aspartic acid [ACD/IUPAC Name]
(2S)-2-(2-((4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy)propanamido)succinic acid
(2S)-2-[2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoylamino]butanedioic acid
(2S)-2-{2-[(4-BUTYL-8-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}BUTANEDIOIC ACID
(2S)-2-{2-[(4-BUTYL-8-METHYL-2-OXOCHROMEN-7-YL)OXY]PROPANAMIDO}BUTANEDIOIC ACID
956951-62-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 675.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.2±3.0 kJ/mol
    Flash Point: 362.4±31.5 °C
    Index of Refraction: 1.564
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): -1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 139 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 320.9±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-015  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  364.1
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7759.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -16.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8386
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3772  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.7075  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4146
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4484
 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):  1.69E-010 Pa (1.27E-012 mm Hg)
  Log Koa (Koawin est  ): 17.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+004 
       Octanol/air (Koa) model:  8.69E+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 = 333.6230 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.083 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    31.590000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     52.239 Min
   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    :  458.5
      Log Koc:  2.661 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.992E+015  hours   (8.299E+013 days)
    Half-Life from Model Lake : 2.173E+016  hours   (9.054E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.05e-005       0.408        1000       
   Water     31.4            208          1000       
   Soil      68.5            416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 400 hr

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