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Search term: MF = 'C_{24}H_{23}NO_{6}'
ChemSpider 2D Image | (2S)-({[(4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetyl}amino)(phenyl)acetic acid | C24H23NO6

(2S)-({[(4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetyl}amino)(phenyl)acetic acid

  • Molecular FormulaC24H23NO6
  • Average mass421.443 Da
  • Monoisotopic mass421.152527 Da
  • ChemSpider ID1405084

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-({[(4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetyl}amino)(phenyl)acetic acid [ACD/IUPAC Name]
(2S)-({[(4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetyl}amino)(phenyl)essigsäure [German] [ACD/IUPAC Name]
Acide (2S)-({2-[(4-méthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yl)oxy]acétyl}amino)(phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[2-[(7,8,9,10-tetrahydro-4-methyl-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]acetyl]amino]-, (αS)- [ACD/Index Name]
(2S)-({[(4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetyl}amino)(phenyl)ethanoic acid
(2S)-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
(2S)-2-[2-(4-methyl-6-oxo(7,8,9,10-tetrahydrobenzo[1,2-c]chromen-3-yloxy))acetylamino]-2-phenylacetic acid
(S)-2-(2-((4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)acetamido)-2-phenylacetic acid
[2-(4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-acetylamino]-phenyl-acetic acid
956958-48-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 728.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.7±3.0 kJ/mol
    Flash Point: 394.5±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 111.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 2.21
    ACD/KOC (pH 5.5): 10.50
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.06
    Polar Surface Area: 102 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 64.5±5.0 dyne/cm
    Molar Volume: 308.2±5.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-015  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.8148
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -14.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3186
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6075  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0731  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5226
   Biowin6 (MITI Non-Linear Model):   0.2562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4377
 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):  2.12E-010 Pa (1.59E-012 mm Hg)
  Log Koa (Koawin est  ): 19.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+004 
       Octanol/air (Koa) model:  2.62E+006 
   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 = 161.7042 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 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    :  5727
      Log Koc:  3.758 

 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: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.906E+013  hours   (2.044E+012 days)
    Half-Life from Model Lake : 5.352E+014  hours   (2.23E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000175        0.0254       1000       
   Water     11.9            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  3               8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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