InChI=1/C8H6N2O6/c1-5(11)16-8-3-2-6(9(12)13)4-7(8)10(14)15/h2-4H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	19051
Empirical Formula:	C₈H₆N₂O₆
Molecular Weight:	226.143
Nominal Mass:	226 Da
Average Mass:	226.143 Da
Monoisotopic Mass:	226.022586 Da

Systematic Name:

2,4-dinitrophenyl acetate

SMILES:

O=C(Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C Copy

InChI:

InChI=1/C8H6N2O6/c1-5(11)16-8-3-2-6(9(12)13)4-7(8)10(14)15/h2-4H,1H3 Copy

InChIKey:

CDMLJWCAUSWULM-UHFFFAOYAN

Std. InChI:

InChI=1S/C8H6N2O6/c1-5(11)16-8-3-2-6(9(12)13)4-7(8)10(14)15/h2-4H,1H3 Copy

Std. InChIKey:

CDMLJWCAUSWULM-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	1.42	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.42	ACD/LogD (pH 7.4):	1.42
ACD/BCF (pH 5.5):	7.1	ACD/BCF (pH 7.4):	7.1
ACD/KOC (pH 5.5):	141.57	ACD/KOC (pH 7.4):	141.57
#H bond acceptors:	8	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	117.94 Å²
Index of Refraction:	1.587	Molar Refractivity:	50.68 cm³
Molar Volume:	150.7 cm³	Polarizability:	20.09 10^-24cm³
Surface Tension:	60.1 dyne/cm	Density:	1.5 g/cm³
Flash Point:	180.2 °C	Enthalpy of Vaporization:	61.28 kJ/mol
Boiling Point:	366.4 °C at 760 mmHg	Vapour Pressure:	1.47E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000153 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):  1169
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  704.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.862E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2040
   Biowin2 (Non-Linear Model)     :   0.2423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5004  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0330
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2139
 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):  0.0204 Pa (0.000153 mm Hg)
  Log Koa (Koawin est  ): 8.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000147 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00528 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.00801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0736 E-12 cm3/molecule-sec
      Half-Life =   145.383 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.43
      Log Koc:  1.993 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.233E+001  L/mol-sec
  Kb Half-Life at pH 8:      15.617  hours  
  Kb Half-Life at pH 7:       6.507  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.243 (BCF = 1.751)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.717E+005  hours   (3.632E+004 days)
    Half-Life from Model Lake :  9.51E+006  hours   (3.963E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0125          3.49e+003    1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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