ChemSpider 2D Image | 3-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione | C18H22O4

3-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione

  • Molecular FormulaC18H22O4
  • Average mass302.365 Da
  • Monoisotopic mass302.151794 Da
  • ChemSpider ID2229846

More details:






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

2-Oxaspiro[5.5]undecane-1,5-dione, 3-(4-hydroxyphenyl)-4,4-dimethyl- [ACD/Index Name]
3-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecan-1,5-dion [German] [ACD/IUPAC Name]
3-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione [ACD/IUPAC Name]
3-(4-Hydroxyphényl)-4,4-diméthyl-2-oxaspiro[5.5]undécane-1,5-dione [French] [ACD/IUPAC Name]
708223-61-4 [RN]
AC1MG8DL
AGN-PC-0JY8TG
C18H22O4
CHEMBL1587888
HMS2444O19
More...

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

MLS000049941 [DBID]
SMR000077044 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 190.2±23.6 °C
Index of Refraction: 1.574
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.31
ACD/KOC (pH 5.5): 1021.60
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.36
ACD/KOC (pH 7.4): 1012.99
Polar Surface Area: 64 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 247.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  11.7
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  413.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.639E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5326
   Biowin2 (Non-Linear Model)     :   0.4511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5961
   Biowin6 (MITI Non-Linear Model):   0.5810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0795
 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):  7.55E-006 Pa (5.66E-008 mm Hg)
  Log Koa (Koawin est  ): 14.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  67.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6115 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3840
      Log Koc:  3.584 

 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 = 2.534 (BCF = 342.2)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.272E+008  hours   (3.03E+007 days)
    Half-Life from Model Lake : 7.933E+009  hours   (3.305E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.000208        3.85         1000       
   Water     10.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.01            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement