ChemSpider 2D Image | (2S)-{[(6-Chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]amino}(phenyl)acetic acid | C21H18ClNO6

(2S)-{[(6-Chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]amino}(phenyl)acetic acid

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID1395679

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-{[(6-Chlor-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]amino}(phenyl)essigsäure [German] [ACD/IUPAC Name]
(2S)-{[(6-Chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]amino}(phenyl)acetic acid [ACD/IUPAC Name]
Acide (2S)-{[2-(6-chloro-7-méthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)acétyl]amino}(phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)acetyl]amino]-, (αS)- [ACD/Index Name]
(2S)-{[(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]amino}(phenyl)ethanoic acid
(2S)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
(2S)-2-[2-(6-CHLORO-7-METHOXY-4-METHYL-2-OXO-2H-CHROMEN-3-YL)ACETAMIDO]-2-PHENYLACETIC ACID
(2S)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetylamino]-2-phenylacetic acid
(S)-[2-(6-CHLORO-7-METHOXY-4-METHYL-2-OXOCHROMEN-3-YL)ACETAMIDO](PHENYL)ACETIC ACID
(S)-2-(2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido)-2-phenylacetic acid
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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: 693.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.7±3.0 kJ/mol
    Flash Point: 373.4±31.5 °C
    Index of Refraction: 1.608
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.69
    ACD/LogD (pH 7.4): -0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 301.6±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.29E-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):  5.37
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -15.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0842
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9844  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4260
   Biowin6 (MITI Non-Linear Model):   0.0881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1473
 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):  8.39E-010 Pa (6.29E-012 mm Hg)
  Log Koa (Koawin est  ): 19.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E+003 
       Octanol/air (Koa) model:  2.59E+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 =  62.8653 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.042 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 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    :  2132
      Log Koc:  3.329 

 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: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.993E+014  hours   (1.664E+013 days)
    Half-Life from Model Lake : 4.356E+015  hours   (1.815E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       6.38e-006       0.288        1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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