InChI=1/C12H11N3O2/c1-17-11-4-2-3-10(9-11)12(16)15(7-5-13)8-6-14/h2-4,9H,7-8H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	688163
Empirical Formula:	C₁₂H₁₁N₃O₂
Molecular Weight:	229.2346
Nominal Mass:	229 Da
Average Mass:	229.2346 Da
Monoisotopic Mass:	229.085127 Da

Systematic Name:

N,N-bis(cyanomethyl)-3-methoxybenzamide

SMILES:

N#CCN(C(=O)c1cc(OC)ccc1)CC#N Copy

InChI:

InChI=1/C12H11N3O2/c1-17-11-4-2-3-10(9-11)12(16)15(7-5-13)8-6-14/h2-4,9H,7-8H2,1H3 Copy

InChIKey:

YGSOMHYUFIKQHN-UHFFFAOYAP

Std. InChI:

InChI=1S/C12H11N3O2/c1-17-11-4-2-3-10(9-11)12(16)15(7-5-13)8-6-14/h2-4,9H,7-8H2,1H3 Copy

Std. InChIKey:

YGSOMHYUFIKQHN-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

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

ACD/LogP:	0.35	# 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:	5	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	77.12 Å²
Index of Refraction:	1.553	Molar Refractivity:	60.4 cm³
Molar Volume:	188.5 cm³	Polarizability:	23.94 10^-24cm³
Surface Tension:	53.8 dyne/cm	Density:	1.216 g/cm³
Flash Point:	245.8 °C	Enthalpy of Vaporization:	74.78 kJ/mol
Boiling Point:	482.9 °C at 760 mmHg	Vapour Pressure:	1.76E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 3.2E-006 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):  1083
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.150E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -14.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5945
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6274
   Biowin6 (MITI Non-Linear Model):   0.4858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0369
 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):  0.000427 Pa (3.2E-006 mm Hg)
  Log Koa (Koawin est  ): 14.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00703 
       Octanol/air (Koa) model:  39.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3488 E-12 cm3/molecule-sec
      Half-Life =     0.942 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.1
      Log Koc:  2.182 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.133E+012  hours   (3.389E+011 days)
    Half-Life from Model Lake : 8.872E+013  hours   (3.697E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.99e-009       22.6         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

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