ChemSpider 2D Image | 6-{[(2,3,5-Trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]amino}hexanoic acid | C22H25NO6

6-{[(2,3,5-Trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]amino}hexanoic acid

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID1409275

More details:

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

6-{[(2,3,5-Trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]amino}hexanoic acid [ACD/IUPAC Name]
6-{[(2,3,5-Trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]amino}hexansäure [German] [ACD/IUPAC Name]
Acide 6-{[2-(2,3,5-triméthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl)acétyl]amino}hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[[2-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl)acetyl]amino]- [ACD/Index Name]
6-(2-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamido)hexanoic acid
6-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid
6-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoic acid
6-[2-(4,6,7-trimethyl-2-oxofurano[3,2-g]chromen-3-yl)acetylamino]hexanoic acid
858753-56-7 [RN]
AC1LXI5H
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 690.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.2±3.0 kJ/mol
    Flash Point: 371.2±31.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 22.62
    ACD/KOC (pH 5.5): 188.43
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.00
    Polar Surface Area: 106 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 319.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  4.61
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.212E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -15.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1233
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5686
   Biowin6 (MITI Non-Linear Model):   0.2465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2312
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 18.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  7.48E+005 
   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 = 216.2946 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  7408
      Log Koc:  3.870 

 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: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.323E+013  hours   (3.051E+012 days)
    Half-Life from Model Lake : 7.988E+014  hours   (3.329E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.39e-005       0.246        1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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