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Search term: MF = 'C_{18}H_{14}IN_{3}O_{2}'
ChemSpider 2D Image | N'-[(3E)-1-Allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-3-iodobenzohydrazide | C18H14IN3O2

N'-[(3E)-1-Allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-3-iodobenzohydrazide

  • Molecular FormulaC18H14IN3O2
  • Average mass431.227 Da
  • Monoisotopic mass431.013062 Da
  • ChemSpider ID12522047

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 3-iodo-, 2-[(3E)-1,2-dihydro-2-oxo-1-(2-propen-1-yl)-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
N'-[(3E)-1-Allyl-2-oxo-1,2-dihydro-3H-indol-3-yliden]-3-iodbenzohydrazid [German] [ACD/IUPAC Name]
N'-[(3E)-1-Allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-3-iodobenzohydrazide [ACD/IUPAC Name]
N'-[(3E)-1-Allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène]-3-iodobenzohydrazide [French] [ACD/IUPAC Name]
3-Iodo-benzoic acid (1-allyl-2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazide
3-iodo-N'-[(3E)-2-oxo-1-(prop-2-en-1-yl)-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide
3-IODO-N-[(E)-(2-OXO-1-PROP-2-ENYLINDOL-3-YLIDENE)AMINO]BENZAMIDE
3-IODO-N`-[(3E)-2-OXO-1-(PROP-2-EN-1-YL)INDOL-3-YLIDENE]BENZOHYDRAZIDE

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 281.75
ACD/KOC (pH 5.5): 1973.39
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 280.89
ACD/KOC (pH 7.4): 1967.35
Polar Surface Area: 62 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 268.3±7.0 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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  1.131
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.770E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -8.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0062
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1470  (months      )
   Biowin4 (Primary Survey Model) :   3.3039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6945
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6898
 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):  4.08E-008 Pa (3.06E-010 mm Hg)
  Log Koa (Koawin est  ): 12.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.5 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1122 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.511 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  7692
      Log Koc:  3.886 

 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 = 2.219 (BCF = 165.8)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.387E+007  hours   (1.411E+006 days)
    Half-Life from Model Lake : 3.695E+008  hours   (1.539E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0798          4.12         1000       
   Water     12.3            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  2.2             1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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