ChemSpider 2D Image | 8-(7-Hexyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl)octanoic acid | C22H34O5

8-(7-Hexyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl)octanoic acid

  • Molecular FormulaC22H34O5
  • Average mass378.502 Da
  • Monoisotopic mass378.240631 Da
  • ChemSpider ID209411

More details:

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

4-Isobenzofuranoctanoic acid, 7-hexyl-1,3,3a,4,7,7a-hexahydro-1,3-dioxo- [ACD/Index Name]
8-(7-Hexyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl)octanoic acid [ACD/IUPAC Name]
8-(7-Hexyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl)octansäure [German] [ACD/IUPAC Name]
Acide 8-(7-hexyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl)octanoïque [French] [ACD/IUPAC Name]
6935-55-3 [RN]
8-(7-HEXYL-1,3-DIOXO-3A,4,7,7A-TETRAHYDRO-2-BENZOFURAN-4-YL)OCTANOIC ACID
810-16-2 [RN]

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

NSC45075 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 547.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 90.4±6.0 kJ/mol
Flash Point: 184.2±23.6 °C
Index of Refraction: 1.495
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 533.52
ACD/KOC (pH 5.5): 1849.26
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 8.56
ACD/KOC (pH 7.4): 29.66
Polar Surface Area: 81 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 352.9±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 5.97E-008 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):  0.004482
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -6.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7485
   Biowin2 (Non-Linear Model)     :   0.5301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0257  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9563  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4228
   Biowin6 (MITI Non-Linear Model):   0.0721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9482
 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):  7.96E-006 Pa (5.97E-008 mm Hg)
  Log Koa (Koawin est  ): 14.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  30.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2629 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.599 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2548
      Log Koc:  3.406 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+005  hours   (8475 days)
    Half-Life from Model Lake : 2.219E+006  hours   (9.247E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0342          0.962        1000       
   Water     3.86            360          1000       
   Soil      29.4            720          1000       
   Sediment  66.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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