ChemSpider 2D Image | 31,33-Dimethyl-2,5,8,17,20,23-hexaoxapentacyclo[22.6.2.2~9,16~.0~10,15~.0~25,30~]tetratriaconta-1(31),9(34),10,12,14,16(33),24(32),25,27,29-decaene | C30H32O6

31,33-Dimethyl-2,5,8,17,20,23-hexaoxapentacyclo[22.6.2.29,16.010,15.025,30]tetratriaconta-1(31),9(34),10,12,14,16(33),24(32),25,27,29-decaene

  • Molecular FormulaC30H32O6
  • Average mass488.572 Da
  • Monoisotopic mass488.219879 Da
  • ChemSpider ID4402297

More details:

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

31,33-Dimethyl-2,5,8,17,20,23-hexaoxapentacyclo[22.6.2.29,16.010,15.025,30]tetratriaconta-1(31),9(34),10,12,14,16(33),24(32),25,27,29-decaen [German] [ACD/IUPAC Name]
31,33-Dimethyl-2,5,8,17,20,23-hexaoxapentacyclo[22.6.2.29,16.010,15.025,30]tetratriaconta-1(31),9(34),10,12,14,16(33),24(32),25,27,29-decaene [ACD/IUPAC Name]
31,33-Diméthyl-2,5,8,17,20,23-hexaoxapentacyclo[22.6.2.29,16.010,15.025,30]tétratriaconta-1(31),9(34),10,12,14,16(33),24(32),25,27,29-décaène [French] [ACD/IUPAC Name]
5,26:13,18-Diethanediylidenedibenzo[i,t][1,4,7,12,15,18]hexaoxacyclodocosin, 7,8,10,11,20,21,23,24-octahydro-27,30-dimethyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 686.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 271.6±31.4 °C
Index of Refraction: 1.576
Molar Refractivity: 141.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10957.21
ACD/KOC (pH 5.5): 27114.78
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10957.21
ACD/KOC (pH 7.4): 27114.78
Polar Surface Area: 55 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 426.0±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-014  (Modified Grain method)
    Subcooled liquid VP: 9.51E-012 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):  0.0001123
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-015  atm-m3/mole
   Group Method:   1.41E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.503E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -12.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4572
   Biowin2 (Non-Linear Model)     :   0.3451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7199  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3654
   Biowin6 (MITI Non-Linear Model):   0.0576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6243
 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):  1.27E-009 Pa (9.51E-012 mm Hg)
  Log Koa (Koawin est  ): 19.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+003 
       Octanol/air (Koa) model:  4.27E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.3344 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.701E+006
      Log Koc:  6.231 

 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 = 4.500 (BCF = 3.164e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.178E+009  hours   (3.824E+008 days)
    Half-Life from Model Lake : 1.001E+011  hours   (4.172E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.00372         1            1000       
   Water     0.882           4.32e+003    1000       
   Soil      43.5            8.64e+003    1000       
   Sediment  55.6            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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