ChemSpider 2D Image | alpha-Cehc | C16H22O4

α-Cehc

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID8119154

More details:

Featured data source
Natural Product Updates

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

α-Cehc
2H-1-Benzopyran-2-propanoic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl- [ACD/Index Name]
3-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)propanoic acid [ACD/IUPAC Name]
3-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)propansäure [German] [ACD/IUPAC Name]
4072-32-6 [RN]
6-hydroxy-2,5,7,8-tetramethyl-2-Chromanpropionic acid
Acide 3-(6-hydroxy-2,5,7,8-tétraméthyl-3,4-dihydro-2H-chromén-2-yl)propanoïque [French] [ACD/IUPAC Name]
TCMDC-131686
2,5,7,8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman
6-Hydroxy-2-(2-carboxylethyl)-2,5,7,8-tetramethylchroman
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.69140876 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 174.4±22.2 °C
Index of Refraction: 1.546
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 16.23
ACD/KOC (pH 5.5): 135.26
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.13
Polar Surface Area: 67 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 241.7±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 5.23E-007 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):  12.84
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-013  atm-m3/mole
   Group Method:   3.54E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.136E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -10.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9702
   Biowin2 (Non-Linear Model)     :   0.9690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5799
   Biowin6 (MITI Non-Linear Model):   0.4370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4373
 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):  6.97E-005 Pa (5.23E-007 mm Hg)
  Log Koa (Koawin est  ): 15.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5962 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1404
      Log Koc:  3.147 

 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: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.759E+009  hours   (1.15E+008 days)
    Half-Life from Model Lake :  3.01E+010  hours   (1.254E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       6.96e-006       1.21         1000       
   Water     9.1             900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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