ChemSpider 2D Image | 16-(4-Chlorophenyl)-15-oxadispiro[5.1.5.3]hexadecane-7,14-dione | C21H25ClO3

16-(4-Chlorophenyl)-15-oxadispiro[5.1.5.3]hexadecane-7,14-dione

  • Molecular FormulaC21H25ClO3
  • Average mass360.874 Da
  • Monoisotopic mass360.149231 Da
  • ChemSpider ID2979106

More details:

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

15-Oxadispiro[5.1.5.3]hexadecane-7,14-dione, 16-(4-chlorophenyl)- [ACD/Index Name]
16-(4-Chlorophenyl)-15-oxadispiro[5.1.5.3]hexadecane-7,14-dione [ACD/IUPAC Name]
16-(4-Chlorophényl)-15-oxadispiro[5.1.5.3]hexadécane-7,14-dione [French] [ACD/IUPAC Name]
16-(4-Chlorphenyl)-15-oxadispiro[5.1.5.3]hexadecan-7,14-dion [German] [ACD/IUPAC Name]
16-(4-Chloro-phenyl)-15-oxa-dispiro[5.1.5.3]hexadecane-7,14-dione
16-(4-chlorophenyl)-15-oxadispiro[5.1.58.36]hexadecane-7,14-dione
16-(4-CHLOROPHENYL)-15-OXADISPIRO[5.1.5λ(8).3λ(6)]HEXADECANE-7,14-DIONE
374911-27-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 557.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 208.4±29.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 96.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4433.06
    ACD/KOC (pH 5.5): 14187.43
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4433.06
    ACD/KOC (pH 7.4): 14187.43
    Polar Surface Area: 43 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 49.9±5.0 dyne/cm
    Molar Volume: 291.5±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 7.8E-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):  0.01038
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.444E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -6.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2065
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8886  (months      )
   Biowin4 (Primary Survey Model) :   3.0616  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4618
   Biowin6 (MITI Non-Linear Model):   0.2837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0035
 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):  1.04E-005 Pa (7.8E-008 mm Hg)
  Log Koa (Koawin est  ): 13.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  2.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1561 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.104E+004
      Log Koc:  4.492 

 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 = 4.448 (BCF = 2.807e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+005  hours   (4499 days)
    Half-Life from Model Lake : 1.178E+006  hours   (4.909E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.0426          6.39         1000       
   Water     1.66            1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  62.8            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement