ChemSpider 2D Image | UNII:S2XEE7OB8X | C26H44O2

UNII:S2XEE7OB8X

  • Molecular FormulaC26H44O2
  • Average mass388.626 Da
  • Monoisotopic mass388.334137 Da
  • ChemSpider ID8040809

More details:

Featured data source
The Merck Index Online

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

2H-1-Benzopyran-6-ol, 3,4-dihydro-2-methyl-2-(4,8,12-trimethyltridecyl)- [ACD/Index Name]
2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol
2-Methyl-2-(4,8,12-trimethyltridecyl)-6-chromanol [ACD/IUPAC Name]
2-Methyl-2-(4,8,12-trimethyltridecyl)-6-chromanol [German] [ACD/IUPAC Name]
2-Méthyl-2-(4,8,12-triméthyltridécyl)-6-chromanol [French] [ACD/IUPAC Name]
2-Methyl-2-phytyl-6-chromanol
2-Methyl-2-phytyl-6-hydroxychroman
3,4-Dihydro-2-methyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol
6-Hydroxy-2-methyl-2-phytylchroman
UNII:S2XEE7OB8X
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 494.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 196.7±19.9 °C
Index of Refraction: 1.494
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 10.52
ACD/LogD (pH 5.5): 9.41
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3138759.00
ACD/LogD (pH 7.4): 9.41
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3136661.00
Polar Surface Area: 29 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 414.0±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) =  10.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  1.373e-005
       log Kow used: 10.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3528e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-006  atm-m3/mole
   Group Method:   6.43E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.54  (KowWin est)
  Log Kaw used:  -3.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6810
   Biowin2 (Non-Linear Model)     :   0.3777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0516  (months      )
   Biowin4 (Primary Survey Model) :   3.1819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1665
   Biowin6 (MITI Non-Linear Model):   0.0872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4290
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 14.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  78.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.6704 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.089E+007
      Log Koc:  7.037 

 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: 10.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.96  hours
    Half-Life from Model Lake :      383.1  hours   (15.96 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0222          2.52         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

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