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Search term: MF = 'C_{19}H_{19}Cl_{2}NO_{5}'
ChemSpider 2D Image | 2-[(2,5-Dichlorophenyl)amino]-2-oxoethyl 3-(3,5-dimethoxyphenyl)propanoate | C19H19Cl2NO5

2-[(2,5-Dichlorophenyl)amino]-2-oxoethyl 3-(3,5-dimethoxyphenyl)propanoate

  • Molecular FormulaC19H19Cl2NO5
  • Average mass412.264 Da
  • Monoisotopic mass411.064026 Da
  • ChemSpider ID6671391

More details:

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

2-[(2,5-Dichlorophenyl)amino]-2-oxoethyl 3-(3,5-dimethoxyphenyl)propanoate [ACD/IUPAC Name]
2-[(2,5-Dichlorphenyl)amino]-2-oxoethyl-3-(3,5-dimethoxyphenyl)propanoat [German] [ACD/IUPAC Name]
3-(3,5-Diméthoxyphényl)propanoate de 2-[(2,5-dichlorophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,5-dimethoxy-, 2-[(2,5-dichlorophenyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC07271660 [DBID]

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

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: 1.589
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1717.21
ACD/KOC (pH 5.5): 7195.89
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1716.84
ACD/KOC (pH 7.4): 7194.34
Polar Surface Area: 74 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 308.1±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-011  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  0.6314
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.847E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -12.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8893
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7698  (months      )
   Biowin4 (Primary Survey Model) :   3.4423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4521
   Biowin6 (MITI Non-Linear Model):   0.0876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8100
 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):  4.51E-007 Pa (3.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66 
       Octanol/air (Koa) model:  4.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2850 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2005
      Log Koc:  3.302 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.977E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.577  days   
  Kb Half-Life at pH 7:       1.111  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.554 (BCF = 358.5)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.555E+010  hours   (2.315E+009 days)
    Half-Life from Model Lake :  6.06E+011  hours   (2.525E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       3.91e-005       1.26         1000       
   Water     8.18            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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