ChemSpider 2D Image | [(2-Hexyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetic acid | C21H26O5

[(2-Hexyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetic acid

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID1756935

More details:

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

[(2-Hexyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetic acid [ACD/IUPAC Name]
[(2-Hexyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(2-hexyl-7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]- [ACD/Index Name]
Acide [(2-hexyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yl)oxy]acétique [French] [ACD/IUPAC Name]
(2-Hexyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-acetic acid
2-({2-hexyl-6-oxo-6h,7h,8h,9h,10h-cyclohexa[c]chromen-3-yl}oxy)acetic acid
2-(2-hexyl-6-oxo-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-3-yloxy)acetic acid
2-[(2-hexyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetic acid
380210-28-6 [RN]
MFCD02722004

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

UNM000000614201 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 557.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 195.4±23.6 °C
    Index of Refraction: 1.575
    Molar Refractivity: 96.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 33.88
    ACD/KOC (pH 5.5): 89.18
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 1.98
    ACD/KOC (pH 7.4): 5.20
    Polar Surface Area: 73 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 52.4±5.0 dyne/cm
    Molar Volume: 293.0±5.0 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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-011  (Modified Grain method)
    Subcooled liquid VP: 6.49E-009 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):  0.2897
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.782E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1188
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0773  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6531
   Biowin6 (MITI Non-Linear Model):   0.5769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3127
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.65E-007 Pa (6.49E-009 mm Hg)
  Log Koa (Koawin est  ): 13.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47 
       Octanol/air (Koa) model:  9.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.0236 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2759
      Log Koc:  3.441 

 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: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.896E+006  hours   (2.457E+005 days)
    Half-Life from Model Lake : 6.432E+007  hours   (2.68E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00171         0.0254       1000       
   Water     12.9            360          1000       
   Soil      48.6            720          1000       
   Sediment  38.5            3.24e+003    0          
     Persistence Time: 715 hr

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