ChemSpider 2D Image | Methyl 3-(6-hydroxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)propanoate | C16H22O4

Methyl 3-(6-hydroxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)propanoate

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID2339508

More details:

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

2H-1-Benzopyran-2-propanoic acid, 3,4-dihydro-6-hydroxy-5,7,8-trimethyl-, methyl ester [ACD/Index Name]
3-(6-Hydroxy-5,7,8-triméthyl-3,4-dihydro-2H-chromén-2-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(6-hydroxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)propanoate [ACD/IUPAC Name]
Methyl-3-(6-hydroxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)propanoat [German] [ACD/IUPAC Name]
2,5,7,8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman
METHYL 3-(6-HYDROXY-5,7,8-TRIMETHYL-CHROMAN-2-YL)PROPANOATE
α-CEHC

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

Density: 1.1±0.1 g/cm3
Boiling Point: 417.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 149.5±22.2 °C
Index of Refraction: 1.530
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.42
ACD/KOC (pH 5.5): 1714.14
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.40
ACD/KOC (pH 7.4): 1713.96
Polar Surface Area: 56 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 248.6±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-007  (Modified Grain method)
    Subcooled liquid VP: 5.43E-006 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):  7.186
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-010  atm-m3/mole
   Group Method:   1.54E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -8.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2556
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6873
   Biowin6 (MITI Non-Linear Model):   0.6294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0786
 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):  0.000724 Pa (5.43E-006 mm Hg)
  Log Koa (Koawin est  ): 12.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00414 
       Octanol/air (Koa) model:  2.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0003 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4978
      Log Koc:  3.697 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.850 (BCF = 708.6)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.343E+006  hours   (2.643E+005 days)
    Half-Life from Model Lake :  6.92E+007  hours   (2.883E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00118         1.15         1000       
   Water     9.82            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  9.46            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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