ChemSpider 2D Image | Cyclotriveratrylene | C27H30O6

Cyclotriveratrylene

  • Molecular FormulaC27H30O6
  • Average mass450.523 Da
  • Monoisotopic mass450.204254 Da
  • ChemSpider ID240862

More details:

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

1180-60-5 [RN]
2,3,7,8,12,13-Hexamethoxy-10,15-dihydro-5H-tribenzo[a,d,g][9]annulen [German] [ACD/IUPAC Name]
2,3,7,8,12,13-Hexamethoxy-10,15-dihydro-5H-tribenzo[a,d,g][9]annulene [ACD/IUPAC Name]
2,3,7,8,12,13-Hexaméthoxy-10,15-dihydro-5H-tribenzo[a,d,g][9]annulène [French] [ACD/IUPAC Name]
2,3,7,8,12,13-hexamethoxy-10,15-dihydro-5h-tribenzo[a,d,g]cyclononene
5H-Tribenzo[a,d,g]cyclononene, 10,15-dihydro-2,3,7,8,12,13-hexamethoxy- [ACD/Index Name]
Cyclotriveratrylene
(5H)-10,15-DIHYDRO-2,3,7,8,12,13-HEXAMETHOXY-TRIBENZO A,D,G CYCLONONENE
2,3,7,8,12,13-hexamethoxy-5,10,15-trihydrotribenzo[a,d,g][9]annulene
5,6,12,13,19,20-hexamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS132876 [DBID]
AIDS-132876 [DBID]
KBio2_001654 [DBID]
KBio2_004222 [DBID]
KBio2_006790 [DBID]
KBio3_002081 [DBID]
KBioGR_002430 [DBID]
KBioSS_001654 [DBID]
NSC119127 [DBID]
NSC627660 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 578.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 228.4±30.0 °C
Index of Refraction: 1.563
Molar Refractivity: 127.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1816.20
ACD/KOC (pH 5.5): 7490.43
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1816.20
ACD/KOC (pH 7.4): 7490.43
Polar Surface Area: 55 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 393.1±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-009 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):  0.00391
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7426e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-013  atm-m3/mole
   Group Method:   3.97E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.017E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -10.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4885
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6303  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4279
   Biowin6 (MITI Non-Linear Model):   0.1110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4888
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 15.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  1.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.7152 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.348E+007
      Log Koc:  7.866 

 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 = 3.328 (BCF = 2129)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.131E+004  hours   (1304 days)
    Half-Life from Model Lake : 3.417E+005  hours   (1.424E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.01            1.45         1000       
   Water     3.58            4.32e+003    1000       
   Soil      67.8            8.64e+003    1000       
   Sediment  28.6            3.89e+004    0          
     Persistence Time: 6.43e+003 hr

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