InChI=1/C12H15NO3/c1-3-13(4-2)12(14)9-5-6-10-11(7-9)16-8-15-10/h5-7H,3-4,8H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	25572
Empirical Formula:	C₁₂H₁₅NO₃
Molecular Weight:	221.2524
Nominal Mass:	221 Da
Average Mass:	221.2524 Da
Monoisotopic Mass:	221.105193 Da

Systematic Name:

N,N-diethyl-1,3-benzodioxole-5-carboxamide

SMILES:

O=C(c1ccc2OCOc2c1)N(CC)CC Copy

InChI:

InChI=1/C12H15NO3/c1-3-13(4-2)12(14)9-5-6-10-11(7-9)16-8-15-10/h5-7H,3-4,8H2,1-2H3 Copy

InChIKey:

NZQNJNITDVCQRM-UHFFFAOYAO

Std. InChI:

InChI=1S/C12H15NO3/c1-3-13(4-2)12(14)9-5-6-10-11(7-9)16-8-15-10/h5-7H,3-4,8H2,1-2H3 Copy

Std. InChIKey:

NZQNJNITDVCQRM-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):	1.61	ACD/LogD (pH 7.4):	1.61
ACD/BCF (pH 5.5):	9.84	ACD/BCF (pH 7.4):	9.84
ACD/KOC (pH 5.5):	178.83	ACD/KOC (pH 7.4):	178.83
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	38.77 Å²
Index of Refraction:	1.548	Molar Refractivity:	60.06 cm³
Molar Volume:	188.9 cm³	Polarizability:	23.81 10^-24cm³
Surface Tension:	46.3 dyne/cm	Density:	1.171 g/cm³
Flash Point:	180.1 °C	Enthalpy of Vaporization:	62.15 kJ/mol
Boiling Point:	374.2 °C at 760 mmHg	Vapour Pressure:	8.5E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000159 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):  1039
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.772E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -9.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1162
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8882  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7150
   Biowin6 (MITI Non-Linear Model):   0.7621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1108
 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):  0.0212 Pa (0.000159 mm Hg)
  Log Koa (Koawin est  ): 10.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.0161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00509 
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1378 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.2
      Log Koc:  2.014 

 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 = 0.665 (BCF = 4.622)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.977E+007  hours   (1.657E+006 days)
    Half-Life from Model Lake : 4.338E+008  hours   (1.808E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00023         6.09         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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