ChemSpider 2D Image | 2,4-Bis(4-methoxycyclohexyl)octahydro-2H-chromene | C23H40O3

2,4-Bis(4-methoxycyclohexyl)octahydro-2H-chromene

  • Molecular FormulaC23H40O3
  • Average mass364.562 Da
  • Monoisotopic mass364.297760 Da
  • ChemSpider ID2327915

More details:






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

2,4-Bis(4-methoxycyclohexyl)octahydro-2H-chromen [German] [ACD/IUPAC Name]
2,4-Bis(4-methoxycyclohexyl)octahydro-2H-chromene [ACD/IUPAC Name]
2,4-Bis(4-méthoxycyclohexyl)octahydro-2H-chromène [French] [ACD/IUPAC Name]
2H-1-Benzopyran, octahydro-2,4-bis(4-methoxycyclohexyl)- [ACD/Index Name]
82324-83-2 [RN]
Chroman, hexahydro-2,4-bis(4-methoxycyclohexyl)-

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

BRN 5277533 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 458.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 156.7±26.0 °C
Index of Refraction: 1.507
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2728.39
ACD/KOC (pH 5.5): 10023.46
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2728.39
ACD/KOC (pH 7.4): 10023.46
Polar Surface Area: 28 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 354.2±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-007  (Modified Grain method)
    Subcooled liquid VP: 9.77E-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):  0.01458
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-007  atm-m3/mole
   Group Method:   2.23E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -5.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4681
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0112
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3394
 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):  0.0013 Pa (9.77E-006 mm Hg)
  Log Koa (Koawin est  ): 11.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0768 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0838 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4223
      Log Koc:  3.626 

 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 = 4.295 (BCF = 1.973e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9165  hours   (381.9 days)
    Half-Life from Model Lake : 1.001E+005  hours   (4173 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.0361          2.42         1000       
   Water     2.65            900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 2.9e+003 hr




                    

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