InChI=1/C8H5Cl2NO4/c1-4(12)15-8-6(10)2-5(9)3-7(8)11(13)14/h2-3H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	34584
Empirical Formula:	C₈H₅Cl₂NO₄
Molecular Weight:	250.0356
Nominal Mass:	249 Da
Average Mass:	250.0356 Da
Monoisotopic Mass:	248.959563 Da

Systematic Name:

2,4-dichloro-6-nitrophenyl acetate

SMILES:

Clc1cc(Cl)cc(c1OC(=O)C)[N+]([O-])=O Copy

InChI:

InChI=1/C8H5Cl2NO4/c1-4(12)15-8-6(10)2-5(9)3-7(8)11(13)14/h2-3H,1H3 Copy

InChIKey:

XVJWRWTVEVZQGG-UHFFFAOYAT

Std. InChI:

InChI=1S/C8H5Cl2NO4/c1-4(12)15-8-6(10)2-5(9)3-7(8)11(13)14/h2-3H,1H3 Copy

Std. InChIKey:

XVJWRWTVEVZQGG-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.83	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.83	ACD/LogD (pH 7.4):	2.83
ACD/BCF (pH 5.5):	83.42	ACD/BCF (pH 7.4):	83.42
ACD/KOC (pH 5.5):	825.76	ACD/KOC (pH 7.4):	825.76
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	72.12 Å²
Index of Refraction:	1.576	Molar Refractivity:	53.92 cm³
Molar Volume:	162.8 cm³	Polarizability:	21.37 10^-24cm³
Surface Tension:	51.4 dyne/cm	Density:	1.535 g/cm³
Flash Point:	155.3 °C	Enthalpy of Vaporization:	57.6 kJ/mol
Boiling Point:	333.2 °C at 760 mmHg	Vapour Pressure:	0.000139 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000435 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):  47.96
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.095E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1328
   Biowin2 (Non-Linear Model)     :   0.0473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2040  (months      )
   Biowin4 (Primary Survey Model) :   3.2769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1536
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2811
 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):  0.058 Pa (0.000435 mm Hg)
  Log Koa (Koawin est  ): 7.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-005 
       Octanol/air (Koa) model:  2.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00186 
       Mackay model           :  0.00412 
       Octanol/air (Koa) model:  0.00172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1041 E-12 cm3/molecule-sec
      Half-Life =   102.760 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.5
      Log Koc:  2.359 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.606E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.079  days   
  Kb Half-Life at pH 7:      30.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.376 (BCF = 23.79)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6614  hours   (275.6 days)
    Half-Life from Model Lake : 7.229E+004  hours   (3012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.82  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.556           2.47e+003    1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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