ChemSpider 2D Image | 2,2,5,7,8-Pentamethylchromane | C14H20O

2,2,5,7,8-Pentamethylchromane

  • Molecular FormulaC14H20O
  • Average mass204.308 Da
  • Monoisotopic mass204.151413 Da
  • ChemSpider ID1407753

More details:

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

2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran
2,2,5,7,8-Pentamethylchroman [German] [ACD/IUPAC Name]
2,2,5,7,8-Pentamethylchromane [ACD/IUPAC Name]
2,2,5,7,8-Pentaméthylchromane [French] [ACD/IUPAC Name]
2H-1-Benzopyran, 3,4-dihydro-2,2,5,7,8-pentamethyl- [ACD/Index Name]
55646-01-0 [RN]
2,2,5,7,8-pentamethyl-3,4-dihydrochromene
2,2,5,7,8-Pentamethyl-chroman
3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran

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

403407_ALDRICH [DBID]
ZINC02144827 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 291.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 125.1±23.0 °C
    Index of Refraction: 1.507
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2619.76
    ACD/KOC (pH 5.5): 9736.14
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2619.76
    ACD/KOC (pH 7.4): 9736.14
    Polar Surface Area: 9 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 214.5±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00189  (Modified Grain method)
    Subcooled liquid VP: 0.00528 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):  0.8145
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-004  atm-m3/mole
   Group Method:   2.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.238E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -1.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.9498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1780  (months      )
   Biowin4 (Primary Survey Model) :   3.2025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.3874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9318
 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):  0.704 Pa (0.00528 mm Hg)
  Log Koa (Koawin est  ): 7.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E-006 
       Octanol/air (Koa) model:  3.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000154 
       Mackay model           :  0.000341 
       Octanol/air (Koa) model:  0.000318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5297 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4489
      Log Koc:  3.652 

 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 = 3.545 (BCF = 3507)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.00208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.861  hours
    Half-Life from Model Lake :      140.2  hours   (5.84 days)

 Removal In Wastewater Treatment:
    Total removal:              89.54  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    84.47  percent
    Total to Air:                4.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0396          1.24         1000       
   Water     3.84            1.44e+003    1000       
   Soil      62.5            2.88e+003    1000       
   Sediment  33.6            1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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