ChemSpider 2D Image | {1-[({[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]acetyl}amino)methyl]cyclohexyl}acetic acid | C22H29NO7

{1-[({[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]acetyl}amino)methyl]cyclohexyl}acetic acid

  • Molecular FormulaC22H29NO7
  • Average mass419.468 Da
  • Monoisotopic mass419.194397 Da
  • ChemSpider ID17472949

More details:

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

{1-[({[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]acetyl}amino)methyl]cyclohexyl}acetic acid [ACD/IUPAC Name]
{1-[({[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]acetyl}amino)methyl]cyclohexyl}essigsäure [German] [ACD/IUPAC Name]
Acide {1-[({2-[(5-hydroxy-2,2-diméthyl-4-oxo-3,4-dihydro-2H-chromén-7-yl)oxy]acétyl}amino)méthyl]cyclohexyl}acétique [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, 1-[[[2-[(3,4-dihydro-5-hydroxy-2,2-dimethyl-4-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]amino]methyl]- [ACD/Index Name]
2-(1-((2-((5-hydroxy-2,2-dimethyl-4-oxochroman-7-yl)oxy)acetamido)methyl)cyclohexyl)acetic acid
2-[1-[[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]methyl]cyclohexyl]acetic acid
956968-01-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 710.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.1±3.0 kJ/mol
    Flash Point: 383.7±32.9 °C
    Index of Refraction: 1.551
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 68.25
    ACD/KOC (pH 5.5): 410.25
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.99
    Polar Surface Area: 122 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 336.7±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-015  (Modified Grain method)
    Subcooled liquid VP: 8.38E-013 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):  1.808
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5957.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.732E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -17.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.8690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0760  (months      )
   Biowin4 (Primary Survey Model) :   3.6984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7635
   Biowin6 (MITI Non-Linear Model):   0.5469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1607
 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):  1.12E-010 Pa (8.38E-013 mm Hg)
  Log Koa (Koawin est  ): 21.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+004 
       Octanol/air (Koa) model:  6.37E+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 = 226.4738 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  785.3
      Log Koc:  2.895 

 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: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.087E+015  hours   (2.536E+014 days)
    Half-Life from Model Lake :  6.64E+016  hours   (2.767E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       1.82e-006       1.13         1000       
   Water     8.03            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.2             1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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