ChemSpider 2D Image | 2-Oxo-3-[(2-phenylethyl)carbamoyl]-2H-chromen-7-yl 2,4-dichlorobenzoate | C25H17Cl2NO5

2-Oxo-3-[(2-phenylethyl)carbamoyl]-2H-chromen-7-yl 2,4-dichlorobenzoate

  • Molecular FormulaC25H17Cl2NO5
  • Average mass482.312 Da
  • Monoisotopic mass481.048370 Da
  • ChemSpider ID1290464

More details:

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

2,4-Dichlorobenzoate de 2-oxo-3-[(2-phényléthyl)carbamoyl]-2H-chromén-7-yle [French] [ACD/IUPAC Name]
2-Oxo-3-[(2-phenylethyl)carbamoyl]-2H-chromen-7-yl 2,4-dichlorobenzoate [ACD/IUPAC Name]
2-Oxo-3-[(2-phenylethyl)carbamoyl]-2H-chromen-7-yl-2,4-dichlorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,4-dichloro-, 2-oxo-3-[[(2-phenylethyl)amino]carbonyl]-2H-1-benzopyran-7-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 742.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 402.7±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4150.51
ACD/KOC (pH 5.5): 13534.14
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4150.45
ACD/KOC (pH 7.4): 13533.93
Polar Surface Area: 82 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 339.7±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-015  (Modified Grain method)
    Subcooled liquid VP: 1.25E-012 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):  0.3462
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19444 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 :   1.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.548E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -12.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8944
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8935  (months      )
   Biowin4 (Primary Survey Model) :   3.4209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1879
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1278
 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):  1.67E-010 Pa (1.25E-012 mm Hg)
  Log Koa (Koawin est  ): 16.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+004 
       Octanol/air (Koa) model:  5.43E+003 
   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 = 175.7993 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 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    :  2.034E+005
      Log Koc:  5.308 

 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 = 2.391 (BCF = 246.3)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+011  hours   (4.741E+009 days)
    Half-Life from Model Lake : 1.241E+012  hours   (5.172E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0242          1.34         1000       
   Water     11.6            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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