ChemSpider 2D Image | 6-({[5,9-Dimethyl-3-(2-methyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}amino)hexanoic acid | C25H31NO6

6-({[5,9-Dimethyl-3-(2-methyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}amino)hexanoic acid

  • Molecular FormulaC25H31NO6
  • Average mass441.517 Da
  • Monoisotopic mass441.215149 Da
  • ChemSpider ID1413120

More details:






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

6-({[5,9-Dimethyl-3-(2-methyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}amino)hexanoic acid [ACD/IUPAC Name]
6-({[5,9-Dimethyl-3-(2-methyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}amino)hexansäure [German] [ACD/IUPAC Name]
Acide 6-({2-[5,9-diméthyl-3-(2-méthyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromén-6-yl]acétyl}amino)hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[[2-[3-(1,1-dimethylethyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl]acetyl]amino]- [ACD/Index Name]
6-(2-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamido)hexanoic acid
6-[[2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoic acid
6-[2-(3-tert-Butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-acetylamino]-hexanoic acid
6-{[(3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]amino}hexanoic acid
6-{2-[6-(tert-butyl)-4,9-dimethyl-2-oxofurano[3,2-g]chromen-3-yl]acetylamino}hexanoic acid
859111-44-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 677.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 363.7±31.5 °C
Index of Refraction: 1.563
Molar Refractivity: 120.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 343.04
ACD/KOC (pH 5.5): 1319.40
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 5.46
ACD/KOC (pH 7.4): 21.01
Polar Surface Area: 106 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 370.1±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-015  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.05018
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73128 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 :   3.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -14.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8651
   Biowin2 (Non-Linear Model)     :   0.9529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4738
   Biowin6 (MITI Non-Linear Model):   0.1041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4324
 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):  1.93E-010 Pa (1.45E-012 mm Hg)
  Log Koa (Koawin est  ): 20.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+004 
       Octanol/air (Koa) model:  3.28E+007 
   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 = 144.5717 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 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    :  4.024E+004
      Log Koc:  4.605 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.371E+013  hours   (1.404E+012 days)
    Half-Life from Model Lake : 3.677E+014  hours   (1.532E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.000249        0.264        1000       
   Water     6.63            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  28.5            8.1e+003     0          
     Persistence Time: 2.48e+003 hr




                    

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