ChemSpider 2D Image | 2,5,5,8a-Tetramethyl-3,5,6,8a-tetrahydro-2H-chromene | C13H20O

2,5,5,8a-Tetramethyl-3,5,6,8a-tetrahydro-2H-chromene

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID454506

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

2,5,5,8a-Tetramethyl-3,5,6,8a-tetrahydro-2H-chromen [German] [ACD/IUPAC Name]
2,5,5,8a-Tétraméthyl-3,5,6,8a-tétrahydro-2H-chromène [French] [ACD/IUPAC Name]
2,5,5,8a-Tetramethyl-3,5,6,8a-tetrahydro-2H-chromene [ACD/IUPAC Name]
2H-1-Benzopyran, 3,5,6,8a-tetrahydro-2,5,5,8a-tetramethyl- [ACD/Index Name]
2,5,5,8a-tetramethyl-3,5,6,8a-tetrahydro-2H-1-benzopyran
2,5,5,8a-Tetramethyl-3,5,6,8a-tetrahydro-2H-chromene-, (2S-cis)-
2,5,5,8a-tetramethyl-3,6-dihydro-2H-1-benzopyran
2H-1-Benzopyran, 3,5,6,8a-tetrahydro-2,5,5,8a-tetramethyl-, (2S-cis)-
2H-1-Benzopyran, 3,5,6,8a-tetrahydro-2,5,5,8a-tetramethyl-, cis-
2H-1-Benzopyran, 3,5,6,8a-tetrahydro-2,5,5,8a-tetramethyl-, trans-
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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: 1.0±0.1 g/cm3
Boiling Point: 256.3±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 105.2±25.1 °C
Index of Refraction: 1.507
Molar Refractivity: 59.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 636.49
ACD/KOC (pH 5.5): 3536.37
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 636.49
ACD/KOC (pH 7.4): 3536.37
Polar Surface Area: 9 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 31.6±5.0 dyne/cm
Molar Volume: 199.9±5.0 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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0514  (Modified Grain method)
    Subcooled liquid VP: 0.0711 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):  11.62
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -0.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0592
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3489
   Biowin6 (MITI Non-Linear Model):   0.1384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8291
 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):  9.48 Pa (0.0711 mm Hg)
  Log Koa (Koawin est  ): 5.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-007 
       Octanol/air (Koa) model:  2.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-005 
       Mackay model           :  2.53E-005 
       Octanol/air (Koa) model:  2.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.1313 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 1.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  607.4
      Log Koc:  2.784 

 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 = 2.559 (BCF = 362.4)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.00345 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.65  hours
    Half-Life from Model Lake :      134.3  hours   (5.595 days)

 Removal In Wastewater Treatment:
    Total removal:              70.61  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    32.61  percent
    Total to Air:               37.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.14            1.41         1000       
   Water     9.86            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.98            8.1e+003     0          
     Persistence Time: 823 hr

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