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Search term: KXOXRSVQUACCHR (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Dispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',2''-tricyclo[3.3.1.1~3,7~]decan]-4-ylacetic acid | C18H26O6

Dispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',2''-tricyclo[3.3.1.13,7]decan]-4-ylacetic acid

  • Molecular FormulaC18H26O6
  • Average mass338.395 Da
  • Monoisotopic mass338.172943 Da
  • ChemSpider ID13088624

More details:






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

Dispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',2''-tricyclo[3.3.1.13,7]decan]-4-ylacetic acid [ACD/IUPAC Name]
Dispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',2''-tricyclo[3.3.1.13,7]decane]-4-acetic acid [ACD/Index Name]
(Dispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',2''-tricyclo[3.3.1.13,7]decan]-4-yl)acetic acid
89459-25-6 [RN]
923267-23-6 [RN]
MT04

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

Density: 1.3±0.1 g/cm3
Boiling Point: 476.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.1±6.0 kJ/mol
Flash Point: 170.3±19.2 °C
Index of Refraction: 1.574
Molar Refractivity: 83.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 15.53
ACD/KOC (pH 5.5): 135.76
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.14
Polar Surface Area: 74 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 253.7±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-006 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):  0.279
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.639E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -7.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2913
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3110
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5025
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 13.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  6.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1495 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+005
      Log Koc:  5.024 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.54E+006  hours   (1.058E+005 days)
    Half-Life from Model Lake : 2.771E+007  hours   (1.155E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.00399         7.98         1000       
   Water     4.82            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 2.89e+003 hr




                    

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