ChemSpider 2D Image | (3,5-Dichloro-4-propoxyphenyl)(8-methyl-1-oxa-4,8-diazaspiro[4.5]dec-4-yl)methanone | C18H24Cl2N2O3

(3,5-Dichloro-4-propoxyphenyl)(8-methyl-1-oxa-4,8-diazaspiro[4.5]dec-4-yl)methanone

  • Molecular FormulaC18H24Cl2N2O3
  • Average mass387.301 Da
  • Monoisotopic mass386.116394 Da
  • ChemSpider ID21367415

More details:

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

(3,5-Dichlor-4-propoxyphenyl)(8-methyl-1-oxa-4,8-diazaspiro[4.5]dec-4-yl)methanon [German] [ACD/IUPAC Name]
(3,5-Dichloro-4-propoxyphenyl)(8-methyl-1-oxa-4,8-diazaspiro[4.5]dec-4-yl)methanone [ACD/IUPAC Name]
(3,5-Dichloro-4-propoxyphényl)(8-méthyl-1-oxa-4,8-diazaspiro[4.5]déc-4-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3,5-dichloro-4-propoxyphenyl)(8-methyl-1-oxa-4,8-diazaspiro[4.5]dec-4-yl)- [ACD/Index Name]
(3,5-dichloro-4-propoxyphenyl)-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone
1010934-47-0 [RN]
4-(3,5-dichloro-4-propoxybenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 538.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.4±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 99.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 1.15
    ACD/KOC (pH 5.5): 5.48
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 22.46
    ACD/KOC (pH 7.4): 106.69
    Polar Surface Area: 42 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 53.6±5.0 dyne/cm
    Molar Volume: 293.0±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-009  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  1.671
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -11.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1962
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1128
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0428
 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):  3.01E-005 Pa (2.26E-007 mm Hg)
  Log Koa (Koawin est  ): 15.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0996 
       Octanol/air (Koa) model:  1.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.5333 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1807
      Log Koc:  3.257 

 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 = 2.313 (BCF = 205.4)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.578E+010  hours   (1.491E+009 days)
    Half-Life from Model Lake : 3.904E+011  hours   (1.627E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       3.34e-007       1.89         1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.4             3.89e+004    0          
     Persistence Time: 8.04e+003 hr

    Click to predict properties on the Chemicalize site


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