InChI=1/C16H9N3O2/c17-9-11-5-7-12(8-6-11)10-18-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8,10H/b18-10+

Inherent Properties, Identifiers and References

ChemSpider ID:	4534935
Empirical Formula:	C₁₆H₉N₃O₂
Molecular Weight:	275.2616
Nominal Mass:	275 Da
Average Mass:	275.2616 Da
Monoisotopic Mass:	275.069477 Da

Systematic Name:

4-[(E)-(1,3-dioxoisoindolin-2-yl)iminomethyl]benzonitrile

SMILES:

N#Cc1ccc(cc1)/C=N/N3C(=O)c2ccccc2C3=O Copy

InChI:

InChI=1/C16H9N3O2/c17-9-11-5-7-12(8-6-11)10-18-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8,10H/b18-10+ Copy

InChIKey:

REDPFJVLTSDICA-VCHYOVAHBL

Std. InChI:

InChI=1S/C16H9N3O2/c17-9-11-5-7-12(8-6-11)10-18-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8,10H/b18-10+ Copy

Std. InChIKey:

REDPFJVLTSDICA-VCHYOVAHSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	2.30	# 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:	2	Polar Surface Area:	73.53 Å²
Index of Refraction:	1.672	Molar Refractivity:	79.26 cm³
Molar Volume:	211.4 cm³	Polarizability:	31.42 10^-24cm³
Surface Tension:	56.5 dyne/cm	Density:	1.3 g/cm³
Flash Point:	253.3 °C	Enthalpy of Vaporization:	76.27 kJ/mol
Boiling Point:	495.2 °C at 760 mmHg	Vapour Pressure:	6.02E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-011  (Modified Grain method)
    Subcooled liquid VP: 8.74E-009 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):  52.26
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.761E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -9.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9235
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0209
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 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):  1.17E-006 Pa (8.74E-009 mm Hg)
  Log Koa (Koawin est  ): 11.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5060 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  843.5
      Log Koc:  2.926 

 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 = 1.327 (BCF = 21.26)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.561E+007  hours   (1.9E+006 days)
    Half-Life from Model Lake : 4.975E+008  hours   (2.073E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0237          13.9         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

SimBioSys LASSO