ChemSpider 2D Image | 3-(2,4-Dichlorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one | C14H14Cl2N2O

3-(2,4-Dichlorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one

  • Molecular FormulaC14H14Cl2N2O
  • Average mass297.180 Da
  • Monoisotopic mass296.048309 Da
  • ChemSpider ID20241344

More details:

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

1,4-Diazaspiro[4.5]dec-3-en-2-one, 3-(2,4-dichlorophenyl)- [ACD/Index Name]
3-(2,4-Dichlorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one [ACD/IUPAC Name]
3-(2,4-Dichlorophényl)-1,4-diazaspiro[4.5]déc-3-én-2-one [French] [ACD/IUPAC Name]
3-(2,4-Dichlorphenyl)-1,4-diazaspiro[4.5]dec-3-en-2-on [German] [ACD/IUPAC Name]
3-(2,4-Dichloro-phenyl)-1,4-diaza-spiro[4.5]dec-3-en-2-one
899912-82-4 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 76.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 754.68
    ACD/KOC (pH 5.5): 3992.79
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 756.01
    ACD/KOC (pH 7.4): 3999.87
    Polar Surface Area: 41 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 203.2±7.0 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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  0.1865
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.600E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -4.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2674
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8629  (months      )
   Biowin4 (Primary Survey Model) :   3.1403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1579
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7569
 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):  8.28E-005 Pa (6.21E-007 mm Hg)
  Log Koa (Koawin est  ): 10.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0362 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.567 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.446 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7228 E-12 cm3/molecule-sec
      Half-Life =     0.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.655 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.345E+004
      Log Koc:  4.524 

 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 = 3.659 (BCF = 4562)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3699  hours   (154.1 days)
    Half-Life from Model Lake :  4.05E+004  hours   (1687 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.131           18.7         1000       
   Water     4.06            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 3.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement