ChemSpider 2D Image | 5-(6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)-2-methyl-pentanoic acid | C19H28O4

5-(6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)-2-methyl-pentanoic acid

  • Molecular FormulaC19H28O4
  • Average mass320.423 Da
  • Monoisotopic mass320.198761 Da
  • ChemSpider ID21376768

More details:

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

2H-1-Benzopyran-2-pentanoic acid, 3,4-dihydro-6-hydroxy-α,2,5,7,8-pentamethyl- [ACD/Index Name]
5-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)-2-methylpentanoic acid [ACD/IUPAC Name]
5-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)-2-methylpentansäure [German] [ACD/IUPAC Name]
5-(6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)-2-methyl-pentanoic acid
7083-09-2 [RN]
Acide 5-(6-hydroxy-2,5,7,8-tétraméthyl-3,4-dihydro-2H-chromén-2-yl)-2-méthylpentanoïque [French] [ACD/IUPAC Name]
(±)-α-CMBHC
(±)-α-CMBHC
3,4-dihydro-6-hydroxy-α,2,5,7,8-pentamethyl-2H-1-benzopyran-2-pentanoic acid
3,4-dihydro-6-hydroxy-α,2,5,7,8-pentamethyl-2H-1-benzopyran-2-pentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 174.6±22.2 °C
Index of Refraction: 1.532
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 318.86
ACD/KOC (pH 5.5): 1280.88
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 5.11
ACD/KOC (pH 7.4): 20.55
Polar Surface Area: 67 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 291.6±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 9.43E-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):  0.4657
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   1.54E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9502
   Biowin2 (Non-Linear Model)     :   0.9450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4539
   Biowin6 (MITI Non-Linear Model):   0.2462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6568
 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):  1.26E-005 Pa (9.43E-008 mm Hg)
  Log Koa (Koawin est  ): 16.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  7.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5176 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7894
      Log Koc:  3.897 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.805E+008  hours   (2.836E+007 days)
    Half-Life from Model Lake : 7.424E+009  hours   (3.093E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       7.54e-005       1.19         1000       
   Water     2.77            900          1000       
   Soil      46.1            1.8e+003     1000       
   Sediment  51.1            8.1e+003     0          
     Persistence Time: 3.56e+003 hr

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