ChemSpider 2D Image | 3-nitro-4-hydroxybenzyl 2,4-dichlorophenoxyacetate | C15H11Cl2NO6

3-nitro-4-hydroxybenzyl 2,4-dichlorophenoxyacetate

  • Molecular FormulaC15H11Cl2NO6
  • Average mass372.157 Da
  • Monoisotopic mass370.996338 Da
  • ChemSpider ID167549

More details:

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

(2,4-Dichlorophénoxy)acétate de 4-hydroxy-3-nitrobenzyle [French] [ACD/IUPAC Name]
3-nitro-4-hydroxybenzyl 2,4-dichlorophenoxyacetate
4-Hydroxy-3-nitrobenzyl (2,4-dichlorophenoxy)acetate [ACD/IUPAC Name]
4-Hydroxy-3-nitrobenzyl-(2,4-dichlorphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(2,4-dichlorophenoxy)-, (4-hydroxy-3-nitrophenyl)methyl ester [ACD/Index Name]
(2,4-Dichlorophenoxy)acetic acid, (4-hydroxy-3-nitrophenyl)methyl ester
26351-71-3 [RN]
3184-19-8 [RN]
ACETIC ACID(2,4-DICHLOROPHENOXY)-, ESTERS,(4- HYDROXY-3-NITROPHENYL)METHYL ESTER
NK 2

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

Density: 1.5±0.1 g/cm3
Boiling Point: 506.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 260.2±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1813.98
ACD/KOC (pH 5.5): 7307.27
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 248.84
ACD/KOC (pH 7.4): 1002.40
Polar Surface Area: 102 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 244.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.6191
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-010  atm-m3/mole
   Group Method:   2.87E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.436E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -7.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3224
   Biowin2 (Non-Linear Model)     :   0.1709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9324  (months      )
   Biowin4 (Primary Survey Model) :   3.2175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0759
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3059
 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):  2.83E-006 Pa (2.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  0.658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3083 E-12 cm3/molecule-sec
      Half-Life =     1.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.207E+004
      Log Koc:  4.082 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.408E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.671  hours  
  Kb Half-Life at pH 7:       5.696  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.785 (BCF = 610.1)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.655E+006  hours   (1.523E+005 days)
    Half-Life from Model Lake : 3.988E+007  hours   (1.661E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0556          24.9         1000       
   Water     8.08            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  8.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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