ChemSpider 2D Image | 3,9-Bis(2,4-dimethoxyphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane | C23H28O8

3,9-Bis(2,4-dimethoxyphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane

  • Molecular FormulaC23H28O8
  • Average mass432.464 Da
  • Monoisotopic mass432.178406 Da
  • ChemSpider ID1390084

More details:






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

2,4,8,10-Tetraoxaspiro[5.5]undecane, 3,9-bis(2,4-dimethoxyphenyl)- [ACD/Index Name]
3,9-Bis(2,4-dimethoxyphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecan [German] [ACD/IUPAC Name]
3,9-Bis(2,4-dimethoxyphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane [ACD/IUPAC Name]
3,9-Bis(2,4-diméthoxyphényl)-2,4,8,10-tétraoxaspiro[5.5]undécane [French] [ACD/IUPAC Name]
374703-51-2 [RN]
AC1LWXWL
AGN-PC-0K8XMZ
MolPort-002-509-812
STOCK1N-05254
ZINC02105687

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 233.1±30.0 °C
Index of Refraction: 1.573
Molar Refractivity: 112.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 367.27
ACD/KOC (pH 5.5): 2385.72
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 367.27
ACD/KOC (pH 7.4): 2385.72
Polar Surface Area: 74 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 340.4±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  5.102
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.141E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -14.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5041
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7642  (months      )
   Biowin4 (Primary Survey Model) :   3.3399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3903
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1198
 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):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 17.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  3.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.5504 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205.6
      Log Koc:  2.313 

 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 = 1.622 (BCF = 41.93)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.408E+012  hours   (2.67E+011 days)
    Half-Life from Model Lake : 6.991E+013  hours   (2.913E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       6.06e-008       1.05         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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