ChemSpider 2D Image | 20,21-Dimethoxy-6,18-bis(2-methyl-2-propanyl)tricyclo[14.3.1.1~4,8~]henicosa-1(20),4(21),5,7,16,18-hexaene | C31H46O2

20,21-Dimethoxy-6,18-bis(2-methyl-2-propanyl)tricyclo[14.3.1.14,8]henicosa-1(20),4(21),5,7,16,18-hexaene

  • Molecular FormulaC31H46O2
  • Average mass450.696 Da
  • Monoisotopic mass450.349792 Da
  • ChemSpider ID8156812

More details:






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

20,21-Dimethoxy-6,18-bis(2-methyl-2-propanyl)tricyclo[14.3.1.14,8]henicosa-1(20),4(21),5,7,16,18-hexaen [German] [ACD/IUPAC Name]
20,21-Dimethoxy-6,18-bis(2-methyl-2-propanyl)tricyclo[14.3.1.14,8]henicosa-1(20),4(21),5,7,16,18-hexaene [ACD/IUPAC Name]
20,21-Diméthoxy-6,18-bis(2-méthyl-2-propanyl)tricyclo[14.3.1.14,8]hénicosa-1(20),4(21),5,7,16,18-hexaène [French] [ACD/IUPAC Name]
Tricyclo[14.3.1.14,8]heneicosa-1(20),4,6,8(21),16,18-hexaene, 6,18-bis(1,1-dimethylethyl)-20,21-dimethoxy- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 550.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 165.0±29.6 °C
Index of Refraction: 1.509
Molar Refractivity: 140.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 11.76
ACD/LogD (pH 5.5): 9.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6247335.50
ACD/LogD (pH 7.4): 9.96
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6247335.50
Polar Surface Area: 18 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 471.6±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) =  11.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-010  (Modified Grain method)
    Subcooled liquid VP: 3.03E-008 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):  1.968e-007
       log Kow used: 11.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5096e-005 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 :   1.35E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.703E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.56  (KowWin est)
  Log Kaw used:  -1.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0590
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5624  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2380
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9698
 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):  4.04E-006 Pa (3.03E-008 mm Hg)
  Log Koa (Koawin est  ): 12.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.7384 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.942 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.287491 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.634 Min
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.78E+006
      Log Koc:  6.762 

 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: 11.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00135 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.087  hours
    Half-Life from Model Lake :      211.7  hours   (8.82 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       0.000586        0.131        1000       
   Water     0.751           4.32e+003    1000       
   Soil      39.2            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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