ChemSpider 2D Image | 2-Chlorobenzyl 2-{4-[(3-chloro-4-methoxyphenyl)carbamoyl]phenoxy}propanoate | C24H21Cl2NO5

2-Chlorobenzyl 2-{4-[(3-chloro-4-methoxyphenyl)carbamoyl]phenoxy}propanoate

  • Molecular FormulaC24H21Cl2NO5
  • Average mass474.333 Da
  • Monoisotopic mass473.079681 Da
  • ChemSpider ID2071770

More details:

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

2-{4-[(3-Chloro-4-méthoxyphényl)carbamoyl]phénoxy}propanoate de 2-chlorobenzyle [French] [ACD/IUPAC Name]
2-Chlorbenzyl-2-{4-[(3-chlor-4-methoxyphenyl)carbamoyl]phenoxy}propanoat [German] [ACD/IUPAC Name]
2-Chlorobenzyl 2-{4-[(3-chloro-4-methoxyphenyl)carbamoyl]phenoxy}propanoate [ACD/IUPAC Name]
Propanoic acid, 2-[4-[[(3-chloro-4-methoxyphenyl)amino]carbonyl]phenoxy]-, (2-chlorophenyl)methyl ester [ACD/Index Name]
(2-chlorophenyl)methyl 2-{4-[N-(3-chloro-4-methoxyphenyl)carbamoyl]phenoxy}propanoate
2-chlorobenzyl 2-(4-((3-chloro-4-methoxyphenyl)carbamoyl)phenoxy)propanoate
686280-61-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.1±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14903.63
ACD/KOC (pH 5.5): 33793.26
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14903.45
ACD/KOC (pH 7.4): 33792.85
Polar Surface Area: 74 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 354.3±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-013  (Modified Grain method)
    Subcooled liquid VP: 6.81E-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):  0.01126
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -12.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8050
   Biowin2 (Non-Linear Model)     :   0.9710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1590
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3905
 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):  9.08E-009 Pa (6.81E-011 mm Hg)
  Log Koa (Koawin est  ): 18.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  330 
       Octanol/air (Koa) model:  9.35E+005 
   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 =  34.9892 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.669E+004
      Log Koc:  4.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.006E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.025  days   
  Kb Half-Life at pH 7:     200.254  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.779 (BCF = 6010)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.007E+011  hours   (1.253E+010 days)
    Half-Life from Model Lake : 3.281E+012  hours   (1.367E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.000108        7.34         1000       
   Water     1.43            4.32e+003    1000       
   Soil      63.7            8.64e+003    1000       
   Sediment  34.8            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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