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Search term: MF = 'C_{16}H_{11}Cl_{2}NO_{6}'
ChemSpider 2D Image | 2-[(2-Nitrobenzoyl)oxy]ethyl 2,4-dichlorobenzoate | C16H11Cl2NO6

2-[(2-Nitrobenzoyl)oxy]ethyl 2,4-dichlorobenzoate

  • Molecular FormulaC16H11Cl2NO6
  • Average mass384.168 Da
  • Monoisotopic mass382.996338 Da
  • ChemSpider ID4045695

More details:

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

2,4-Dichlorobenzoate de 2-[(2-nitrobenzoyl)oxy]éthyle [French] [ACD/IUPAC Name]
2-[(2-Nitrobenzoyl)oxy]ethyl 2,4-dichlorobenzoate [ACD/IUPAC Name]
2-[(2-Nitrobenzoyl)oxy]ethyl-2,4-dichlorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,4-dichloro-, 2-[(2-nitrobenzoyl)oxy]ethyl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 516.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.9±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3496.32
ACD/KOC (pH 5.5): 11970.47
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3496.32
ACD/KOC (pH 7.4): 11970.47
Polar Surface Area: 98 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 261.9±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-008  (Modified Grain method)
    Subcooled liquid VP: 6.28E-007 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):  0.2616
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-011  atm-m3/mole
   Group Method:   8.48E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.729E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -8.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2431
   Biowin2 (Non-Linear Model)     :   0.3042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0478  (months      )
   Biowin4 (Primary Survey Model) :   3.3123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2378
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4549
 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):  8.37E-005 Pa (6.28E-007 mm Hg)
  Log Koa (Koawin est  ): 13.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  3.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0432 E-12 cm3/molecule-sec
      Half-Life =     2.645 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5007
      Log Koc:  3.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.447E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.271  days   
  Kb Half-Life at pH 7:     232.707  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.705 (BCF = 506.7)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.353E+008  hours   (5.639E+006 days)
    Half-Life from Model Lake : 1.476E+009  hours   (6.151E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.000101        63.5         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.43            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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