ChemSpider 2D Image | (1S)-N'-[(3E)-2-Oxo-1-(2-propyn-1-yl)-1,2-dihydro-3H-indol-3-ylidene]-2,2-diphenylcyclopropanecarbohydrazide | C27H21N3O2

(1S)-N'-[(3E)-2-Oxo-1-(2-propyn-1-yl)-1,2-dihydro-3H-indol-3-ylidene]-2,2-diphenylcyclopropanecarbohydrazide

  • Molecular FormulaC27H21N3O2
  • Average mass419.474 Da
  • Monoisotopic mass419.163391 Da
  • ChemSpider ID4602638

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-N'-[(3E)-2-Oxo-1-(2-propin-1-yl)-1,2-dihydro-3H-indol-3-yliden]-2,2-diphenylcyclopropancarbohydrazid [German] [ACD/IUPAC Name]
(1S)-N'-[(3E)-2-Oxo-1-(2-propyn-1-yl)-1,2-dihydro-3H-indol-3-ylidene]-2,2-diphenylcyclopropanecarbohydrazide [ACD/IUPAC Name]
(1S)-N'-[(3E)-2-Oxo-1-(2-propyn-1-yl)-1,2-dihydro-3H-indol-3-ylidène]-2,2-diphénylcyclopropanecarbohydrazide [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-diphenyl-, 2-[(3E)-1,2-dihydro-2-oxo-1-(2-propyn-1-yl)-3H-indol-3-ylidene]hydrazide, (1S)- [ACD/Index Name]

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

ZINC01307331 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 126.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1527.06
ACD/KOC (pH 5.5): 6616.10
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1526.93
ACD/KOC (pH 7.4): 6615.56
Polar Surface Area: 62 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 343.6±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-015  (Modified Grain method)
    Subcooled liquid VP: 5.26E-012 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):  1.688
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.639E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8302
   Biowin2 (Non-Linear Model)     :   0.8346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0498  (months      )
   Biowin4 (Primary Survey Model) :   3.3043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1449
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0203
 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):  7.01E-010 Pa (5.26E-012 mm Hg)
  Log Koa (Koawin est  ): 14.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E+003 
       Octanol/air (Koa) model:  42.7 
   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 =  39.9502 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.213 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  2.682E+006
      Log Koc:  6.428 

 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 = 2.129 (BCF = 134.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+009  hours   (7.593E+007 days)
    Half-Life from Model Lake : 1.988E+010  hours   (8.284E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.108           6.42         1000       
   Water     12.2            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.61            1.3e+004     0          
     Persistence Time: 1.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement