InChI=1/C14H17Cl2NO4/c1-3-5-6-9(4-2)14(18)21-13-11(16)7-10(15)8-12(13)17(19)20/h7-9H,3-6H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	205319
Empirical Formula:	C₁₄H₁₇Cl₂NO₄
Molecular Weight:	334.1951
Nominal Mass:	333 Da
Average Mass:	334.1951 Da
Monoisotopic Mass:	333.053463 Da

Systematic Name:

2,4-dichloro-6-nitrophenyl 2-ethylhexanoate

SMILES:

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

InChI:

InChI=1/C14H17Cl2NO4/c1-3-5-6-9(4-2)14(18)21-13-11(16)7-10(15)8-12(13)17(19)20/h7-9H,3-6H2,1-2H3 Copy

InChIKey:

AQYAYHIBHJIREO-UHFFFAOYAE

Std. InChI:

InChI=1S/C14H17Cl2NO4/c1-3-5-6-9(4-2)14(18)21-13-11(16)7-10(15)8-12(13)17(19)20/h7-9H,3-6H2,1-2H3 Copy

Std. InChIKey:

AQYAYHIBHJIREO-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	5.84	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	72.12 Å²
Index of Refraction:	1.535	Molar Refractivity:	81.68 cm³
Molar Volume:	262.2 cm³	Polarizability:	32.38 10^-24cm³
Surface Tension:	43.1 dyne/cm	Density:	1.274 g/cm³
Flash Point:	199.8 °C	Enthalpy of Vaporization:	65.85 kJ/mol
Boiling Point:	406.7 °C at 760 mmHg	Vapour Pressure:	7.97E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-005 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):  0.05503
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.329E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -4.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2012
   Biowin2 (Non-Linear Model)     :   0.0868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3164  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0506
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7403
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.0029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4301 E-12 cm3/molecule-sec
      Half-Life =     1.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8851
      Log Koc:  3.947 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.534E-002  L/mol-sec
  Kb Half-Life at pH 8:     226.977  days   
  Kb Half-Life at pH 7:       6.214  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.589 (BCF = 3878)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1394  hours   (58.07 days)
    Half-Life from Model Lake : 1.536E+004  hours   (639.9 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.477           39.9         1000       
   Water     6.37            900          1000       
   Soil      46.8            1.8e+003     1000       
   Sediment  46.4            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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