ChemSpider 2D Image | N'-[(E)-(2-Methyl-1H-indol-3-yl)methylene]-2,2-diphenylcyclopropanecarbohydrazide | C26H23N3O

N'-[(E)-(2-Methyl-1H-indol-3-yl)methylene]-2,2-diphenylcyclopropanecarbohydrazide

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID12998692
  • Double-bond stereo - Double-bond stereo


More details:






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

Cyclopropanecarboxylic acid, 2,2-diphenyl-, 2-[(1E)-(2-methyl-1H-indol-3-yl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2-Methyl-1H-indol-3-yl)methylen]-2,2-diphenylcyclopropancarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(2-Methyl-1H-indol-3-yl)methylene]-2,2-diphenylcyclopropanecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Méthyl-1H-indol-3-yl)méthylène]-2,2-diphénylcyclopropanecarbohydrazide [French] [ACD/IUPAC Name]
(E)-N'-((2-methyl-1H-indol-3-yl)methylene)-2,2-diphenylcyclopropanecarbohydrazide
2,2-Diphenyl-cyclopropanecarboxylic acid (2-methyl-1H-indol-3-ylmethylene)-hydrazide
294193-34-3 [RN]
c26h23n3o
N'-[(E)-(2-methyl-1H-indol-3-yl)methylidene]-2,2-diphenylcyclopropanecarbohydrazide
N'-[(Z)-(2-methylindol-3-ylidene)methyl]-2,2-diphenyl-cyclopropanecarbohydrazide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 120.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4629.78
ACD/KOC (pH 5.5): 14634.89
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4630.20
ACD/KOC (pH 7.4): 14636.21
Polar Surface Area: 57 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 324.2±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-014  (Modified Grain method)
    Subcooled liquid VP: 3.43E-011 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):  0.1557
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.647E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -13.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6871
   Biowin2 (Non-Linear Model)     :   0.4683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0867  (months      )
   Biowin4 (Primary Survey Model) :   3.0678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2120
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8171
 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):  4.57E-009 Pa (3.43E-011 mm Hg)
  Log Koa (Koawin est  ): 18.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  656 
       Octanol/air (Koa) model:  3.25E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.3011 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.241E+007
      Log Koc:  7.628 

 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 = 3.208 (BCF = 1614)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.232E+011  hours   (2.18E+010 days)
    Half-Life from Model Lake : 5.707E+012  hours   (2.378E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.000393        1.19         1000       
   Water     5.88            1.44e+003    1000       
   Soil      72.8            2.88e+003    1000       
   Sediment  21.3            1.3e+004     0          
     Persistence Time: 3.57e+003 hr




                    

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