ChemSpider 2D Image | 3-{[(2-Oxo-2H-chromen-3-yl)carbonyl]amino}propyl (2-chlorophenoxy)acetate | C21H18ClNO6

3-{[(2-Oxo-2H-chromen-3-yl)carbonyl]amino}propyl (2-chlorophenoxy)acetate

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID1314917

More details:






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

(2-Chlorophénoxy)acétate de 3-{[(2-oxo-2H-chromén-3-yl)carbonyl]amino}propyle [French] [ACD/IUPAC Name]
3-{[(2-Oxo-2H-chromen-3-yl)carbonyl]amino}propyl (2-chlorophenoxy)acetate [ACD/IUPAC Name]
3-{[(2-Oxo-2H-chromen-3-yl)carbonyl]amino}propyl-(2-chlorphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(2-chlorophenoxy)-, 3-[[(2-oxo-2H-1-benzopyran-3-yl)carbonyl]amino]propyl ester [ACD/Index Name]
3-(2-oxo-2H-chromene-3-carboxamido)propyl 2-(2-chlorophenoxy)acetate
3-[(2-oxochromen-3-yl)carbonylamino]propyl 2-(2-chlorophenoxy)acetate
3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2-chlorophenoxy)acetate
685840-22-6 [RN]
AC1LV3UG
AGN-PC-0K7IJL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42090014 [DBID]
ZINC01916533 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 672.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.3±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.48
ACD/KOC (pH 5.5): 1324.87
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.48
ACD/KOC (pH 7.4): 1324.87
Polar Surface Area: 91 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 305.0±3.0 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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-013  (Modified Grain method)
    Subcooled liquid VP: 5.77E-011 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):  19.78
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.149E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0576
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2417  (months      )
   Biowin4 (Primary Survey Model) :   3.8229  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7601
   Biowin6 (MITI Non-Linear Model):   0.5276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3453
 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):  7.69E-009 Pa (5.77E-011 mm Hg)
  Log Koa (Koawin est  ): 16.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  390 
       Octanol/air (Koa) model:  1.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0419 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7821
      Log Koc:  3.893 

 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 = 1.186 (BCF = 15.34)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.589E+012  hours   (3.579E+011 days)
    Half-Life from Model Lake :  9.37E+013  hours   (3.904E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       2.26e-005       4.79         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

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