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Search term: MF = 'C_{21}H_{20}ClNO_{5}'

ChemSpider 2D Image | 4-Chloro-2-[(2E)-3-(2-methoxyphenyl)-2-propenoyl]phenyl 4-morpholinecarboxylate | C21H20ClNO5

4-Chloro-2-[(2E)-3-(2-methoxyphenyl)-2-propenoyl]phenyl 4-morpholinecarboxylate

  • Molecular FormulaC21H20ClNO5
  • Average mass401.840 Da
  • Monoisotopic mass401.102997 Da
  • ChemSpider ID4667885
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Chlor-2-[(2E)-3-(2-methoxyphenyl)-2-propenoyl]phenyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Chloro-2-[(2E)-3-(2-methoxyphenyl)-2-propenoyl]phenyl 4-morpholinecarboxylate [ACD/IUPAC Name]
4-Morpholinecarboxylate de 4-chloro-2-[(2E)-3-(2-méthoxyphényl)-2-propenoyl]phényle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 4-chloro-2-[(2E)-3-(2-methoxyphenyl)-1-oxo-2-propen-1-yl]phenyl ester [ACD/Index Name]
(E)-4-chloro-2-(3-(2-methoxyphenyl)acryloyl)phenyl morpholine-4-carboxylate
[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate
2-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-chlorophenyl morpholine-4-carboxylate
433325-52-1 [RN]
4-chloro-2-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl morpholine-4-carboxylate
C21H20ClNO5

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

ZINC04834091 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.8±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 734.65
ACD/KOC (pH 5.5): 3918.70
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 734.65
ACD/KOC (pH 7.4): 3918.70
Polar Surface Area: 65 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 308.0±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-010  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  4.303
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.826 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.841E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -13.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2447
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9686  (months      )
   Biowin4 (Primary Survey Model) :   3.3414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0570
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4120
 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):  4.88E-006 Pa (3.66E-008 mm Hg)
  Log Koa (Koawin est  ): 16.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.615 
       Octanol/air (Koa) model:  1.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0726 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 109.7326 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.199 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.170 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.3
      Log Koc:  2.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.469E-010  L/mol-sec
  Kb Half-Life at pH 8: 4.915E+007  years  
  Kb Half-Life at pH 7: 4.915E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.021 (BCF = 10.51)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.288E+012  hours   (5.368E+010 days)
    Half-Life from Model Lake : 1.405E+013  hours   (5.856E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       1.54e-007       2.2          1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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