ChemSpider 2D Image | 3-(4-Chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione | C18H21ClO3

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

  • Molecular FormulaC18H21ClO3
  • Average mass320.810 Da
  • Monoisotopic mass320.117920 Da
  • ChemSpider ID498784

More details:

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

2-Oxaspiro[5.5]undecane-1,5-dione, 3-(4-chlorophenyl)-4,4-dimethyl- [ACD/Index Name]
3-(4-Chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione [ACD/IUPAC Name]
3-(4-Chlorophényl)-4,4-diméthyl-2-oxaspiro[5.5]undécane-1,5-dione [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecan-1,5-dion [German] [ACD/IUPAC Name]
299918-91-5 [RN]
3-(4-CHLOROPHENYL)-2,2-DIMETHYL-4-OXASPIRO[5.5]UNDECANE-1,5-DIONE
3-(4-Chloro-phenyl)-4,4-dimethyl-2-oxa-spiro[5.5]undecane-1,5-dione

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

A2144/0090012 [DBID]
EU-0052247 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 491.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 189.4±27.7 °C
Index of Refraction: 1.563
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 632.05
ACD/KOC (pH 5.5): 3518.68
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 632.05
ACD/KOC (pH 7.4): 3518.68
Polar Surface Area: 43 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 261.7±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-008  (Modified Grain method)
    Subcooled liquid VP: 8.83E-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):  0.2625
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.744E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -6.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2255
   Biowin2 (Non-Linear Model)     :   0.0329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9771  (months      )
   Biowin4 (Primary Survey Model) :   3.1194  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4832
   Biowin6 (MITI Non-Linear Model):   0.2864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5625
 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):  0.000118 Pa (8.83E-007 mm Hg)
  Log Koa (Koawin est  ): 11.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.479 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0169 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.575 (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 = 3.400 (BCF = 2514)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+005  hours   (4383 days)
    Half-Life from Model Lake : 1.148E+006  hours   (4.782E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.0447          9.16         1000       
   Water     5.32            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  32.6            1.3e+004     0          
     Persistence Time: 3.44e+003 hr

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