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Search term: MF = 'C_{17}H_{19}ClN_{2}O_{5}'
ChemSpider 2D Image | 2-(3-Chlorophenoxy)ethyl (2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)acetate | C17H19ClN2O5

2-(3-Chlorophenoxy)ethyl (2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)acetate

  • Molecular FormulaC17H19ClN2O5
  • Average mass366.796 Da
  • Monoisotopic mass366.098236 Da
  • ChemSpider ID7392412

More details:

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

(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)acétate de 2-(3-chlorophénoxy)éthyle [French] [ACD/IUPAC Name]
1,3-Diazaspiro[4.4]nonane-3-acetic acid, 2,4-dioxo-, 2-(3-chlorophenoxy)ethyl ester [ACD/Index Name]
2-(3-Chlorophenoxy)ethyl (2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)acetate [ACD/IUPAC Name]
2-(3-Chlorphenoxy)ethyl-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)acetat [German] [ACD/IUPAC Name]

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

ZINC07975248 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.11
ACD/KOC (pH 5.5): 388.66
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.01
ACD/KOC (pH 7.4): 387.35
Polar Surface Area: 85 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 261.4±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-009 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):  8.603
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.983E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -10.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5127
   Biowin2 (Non-Linear Model)     :   0.5961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0520  (months      )
   Biowin4 (Primary Survey Model) :   3.3058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4937
   Biowin6 (MITI Non-Linear Model):   0.1979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3344
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 13.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7039 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1175
      Log Koc:  3.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.251E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.415  days   
  Kb Half-Life at pH 7:      64.148  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.784 (BCF = 60.87)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+009  hours   (4.897E+007 days)
    Half-Life from Model Lake : 1.282E+010  hours   (5.343E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.00467         7.4          1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.435           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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