ChemSpider 2D Image | 3,9-Bis(3-chlorophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane | C19H18Cl2O4

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

  • Molecular FormulaC19H18Cl2O4
  • Average mass381.250 Da
  • Monoisotopic mass380.058228 Da
  • ChemSpider ID2894454

More details:

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

2,4,8,10-Tetraoxaspiro[5.5]undecane, 3,9-bis(3-chlorophenyl)- [ACD/Index Name]
3,9-Bis(3-chlorophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane [ACD/IUPAC Name]
3,9-Bis(3-chlorophényl)-2,4,8,10-tétraoxaspiro[5.5]undécane [French] [ACD/IUPAC Name]
3,9-Bis(3-chlorphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecan [German] [ACD/IUPAC Name]
35583-09-6 [RN]

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

ChemDiv3_000948 [DBID]
ZINC04843889 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 515.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 178.4±30.2 °C
Index of Refraction: 1.618
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3296.53
ACD/KOC (pH 5.5): 11476.78
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3296.53
ACD/KOC (pH 7.4): 11476.78
Polar Surface Area: 37 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 275.2±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 5.51E-007 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):  1.59
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.133E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3722
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6966  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2111
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5090
 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):  7.35E-005 Pa (5.51E-007 mm Hg)
  Log Koa (Koawin est  ): 13.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0408 
       Octanol/air (Koa) model:  6.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.596 
       Mackay model           :  0.766 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7403 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.681 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.3
      Log Koc:  2.018 

 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 = 2.366 (BCF = 232.2)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.345E+008  hours   (5.604E+006 days)
    Half-Life from Model Lake : 1.467E+009  hours   (6.113E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       4.26e-005       5.27         1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

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