InChI=1/C11H13N3O5/c15-5-3-13(4-6-16)11(17)8-1-2-10-9(7-8)12-19-14(10)18/h1-2,7,15-16H,3-6H2

Inherent Properties, Identifiers and References

ChemSpider ID:	299582
Empirical Formula:	C₁₁H₁₃N₃O₅
Molecular Weight:	267.238
Nominal Mass:	267 Da
Average Mass:	267.238 Da
Monoisotopic Mass:	267.085521 Da

Systematic Name:

N,N-bis(2-hydroxyethyl)-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

SMILES:

[O-][n+]1onc2cc(ccc12)C(=O)N(CCO)CCO Copy

InChI:

InChI=1/C11H13N3O5/c15-5-3-13(4-6-16)11(17)8-1-2-10-9(7-8)12-19-14(10)18/h1-2,7,15-16H,3-6H2 Copy

InChIKey:

XNAMTRMECRHXSV-UHFFFAOYAD

Std. InChI:

InChI=1S/C11H13N3O5/c15-5-3-13(4-6-16)11(17)8-1-2-10-9(7-8)12-19-14(10)18/h1-2,7,15-16H,3-6H2 Copy

Std. InChIKey:

XNAMTRMECRHXSV-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	-1.61	# of Rule of 5 Violations:	0
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:	8	#H bond donors:	2
#Freely Rotating Bonds:	7	Polar Surface Area:	88.91 Å²
Index of Refraction:	1.652	Molar Refractivity:	63.9 cm³
Molar Volume:	174.6 cm³	Polarizability:	25.33 10^-24cm³
Surface Tension:	66.8 dyne/cm	Density:	1.53 g/cm³
Flash Point:	287.7 °C	Enthalpy of Vaporization:	87.61 kJ/mol
Boiling Point:	552.1 °C at 760 mmHg	Vapour Pressure:	5.06E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    Subcooled liquid VP: 2.14E-010 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):  1.402e+004
       log Kow used: -1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.823E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1474
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9250  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5853
   Biowin6 (MITI Non-Linear Model):   0.4388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3514
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0864 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.406E+013  hours   (5.856E+011 days)
    Half-Life from Model Lake : 1.533E+014  hours   (6.389E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.97e-006       6.25         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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