ChemSpider 2D Image | MFCD00092235 | C20H24O2

MFCD00092235

  • Molecular FormulaC20H24O2
  • Average mass296.403 Da
  • Monoisotopic mass296.177643 Da
  • ChemSpider ID88295

More details:

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

2-(3,4-Dihydro-2,4,4,7-tetramethyl-2H-1-benzopyran-2-yl)-5-methylphenol
2,3-DIHYDRO-2-(2-HYDROXY-4-METHYLPHENYL)-2,4,4,7-TETRAMETHYL-4H-1-BENZOPYRAN
2'-Hydroxy-2,4,4,7,4'-pentamethylflavan
5-Methyl-2-(2,4,4,7-tetramethyl-3,4-dihydro-2H-chromen-2-yl)phenol [ACD/IUPAC Name]
5-Methyl-2-(2,4,4,7-tetramethyl-3,4-dihydro-2H-chromen-2-yl)phenol [German] [ACD/IUPAC Name]
5-Méthyl-2-(2,4,4,7-tétraméthyl-3,4-dihydro-2H-chromén-2-yl)phénol [French] [ACD/IUPAC Name]
5-Methyl-2-(2,4,4,7-tetramethylchroman-2-yl)phenol
6022-36-2 [RN]
MFCD00092235
Phenol, 2-(3,4-dihydro-2,4,4,7-tetramethyl-2H-1-benzopyran-2-yl)-5-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS025857 [DBID]
AIDS-025857 [DBID]
BRN 0279169 [DBID]
IN 531 [DBID]
IN-531 [DBID]
NSC 44176 [DBID]
NSC44176 [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: 425.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 181.6±23.0 °C
    Index of Refraction: 1.557
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.75
    ACD/BCF (pH 5.5): 13810.46
    ACD/KOC (pH 5.5): 31999.39
    ACD/LogD (pH 7.4): 5.75
    ACD/BCF (pH 7.4): 13746.67
    ACD/KOC (pH 7.4): 31851.57
    Polar Surface Area: 29 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 279.3±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-008  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.1193
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.190E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -6.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5956
   Biowin2 (Non-Linear Model)     :   0.4169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9685  (months      )
   Biowin4 (Primary Survey Model) :   3.0930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3782
   Biowin6 (MITI Non-Linear Model):   0.1428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2485
 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):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 13.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  4.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.9665 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.568E+005
      Log Koc:  5.410 

 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 = 3.911 (BCF = 8154)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.045E+005  hours   (8519 days)
    Half-Life from Model Lake : 2.231E+006  hours   (9.294E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.00825         1.45         1000       
   Water     1.72            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  60.4            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

    Click to predict properties on the Chemicalize site


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