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Search term: MF = 'C_{18}H_{12}IN_{3}O'
ChemSpider 2D Image | N-Cyano-N-[(2-iodo-3-quinolinyl)methyl]benzamide | C18H12IN3O

N-Cyano-N-[(2-iodo-3-quinolinyl)methyl]benzamide

  • Molecular FormulaC18H12IN3O
  • Average mass413.212 Da
  • Monoisotopic mass413.002502 Da
  • ChemSpider ID13166092

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzamide, N-cyano-N-[(2-iodo-3-quinolinyl)methyl]- [ACD/Index Name]
N-Cyan-N-[(2-iod-3-chinolinyl)methyl]benzamid [German] [ACD/IUPAC Name]
N-Cyano-N-[(2-iodo-3-quinoléinyl)méthyl]benzamide [French] [ACD/IUPAC Name]
N-Cyano-N-[(2-iodo-3-quinolinyl)methyl]benzamide [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 537.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±32.9 °C
Index of Refraction: 1.718
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.73
ACD/KOC (pH 5.5): 1296.90
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.74
ACD/KOC (pH 7.4): 1296.91
Polar Surface Area: 57 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 248.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-011  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  0.5769
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.469E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0797
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8747
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0926
 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):  5.29E-007 Pa (3.97E-009 mm Hg)
  Log Koa (Koawin est  ): 15.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67 
       Octanol/air (Koa) model:  998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0259 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.347E+004
      Log Koc:  4.525 

 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 = 2.585 (BCF = 384.2)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+010  hours   (4.428E+008 days)
    Half-Life from Model Lake : 1.159E+011  hours   (4.83E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.000267        8.55         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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