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

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

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID4792165

More details:

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

{[3-(6-Chlor-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]amino}(phenyl)essigsäure [German] [ACD/IUPAC Name]
{[3-(6-Chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]amino}(phenyl)acetic acid [ACD/IUPAC Name]
Acide {[3-(6-chloro-7-hydroxy-4-méthyl-2-oxo-2H-chromén-3-yl)propanoyl]amino}(phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)-1-oxopropyl]amino]- [ACD/Index Name]
[3-(6-CHLORO-7-HYDROXY-4-METHYL-2-OXOCHROMEN-3-YL)PROPANAMIDO](PHENYL)ACETIC ACID
1008207-42-8 [RN]
2-(3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido)-2-phenylacetic acid
2-[3-(6-CHLORO-7-HYDROXY-4-METHYL-2-OXO-2H-CHROMEN-3-YL)PROPANAMIDO]-2-PHENYLACETIC ACID
2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 718.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.2±3.0 kJ/mol
    Flash Point: 388.4±32.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.16
    ACD/LogD (pH 7.4): -0.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 292.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-016  (Modified Grain method)
    Subcooled liquid VP: 8.88E-014 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):  23.43
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  963.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.429E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -18.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0681
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9470  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3440
   Biowin6 (MITI Non-Linear Model):   0.0595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1391
 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):  1.18E-011 Pa (8.88E-014 mm Hg)
  Log Koa (Koawin est  ): 21.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+005 
       Octanol/air (Koa) model:  9.44E+008 
   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 =  69.3266 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.851 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
   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    :  8946
      Log Koc:  3.952 

 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: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+017  hours   (7.127E+015 days)
    Half-Life from Model Lake : 1.866E+018  hours   (7.775E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       1.13e-006       0.286        1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.316           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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