ChemSpider 2D Image | 3,5-Dichloro-2-[2-(1,3-dihydro-2H-inden-2-ylidene)hydrazino]pyridine | C14H11Cl2N3

3,5-Dichloro-2-[2-(1,3-dihydro-2H-inden-2-ylidene)hydrazino]pyridine

  • Molecular FormulaC14H11Cl2N3
  • Average mass292.163 Da
  • Monoisotopic mass291.032990 Da
  • ChemSpider ID2770425

More details:

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

2H-Inden-2-one, 1,3-dihydro-, 2-(3,5-dichloro-2-pyridinyl)hydrazone [ACD/Index Name]
3,5-Dichlor-2-[2-(1,3-dihydro-2H-inden-2-yliden)hydrazino]pyridin [German] [ACD/IUPAC Name]
3,5-Dichloro-2-[2-(1,3-dihydro-2H-inden-2-ylidene)hydrazino]pyridine [ACD/IUPAC Name]
3,5-Dichloro-2-[2-(1,3-dihydro-2H-indén-2-ylidène)hydrazino]pyridine [French] [ACD/IUPAC Name]
3,5-dichloro-2-[2-(1,3-dihydro-2H-inden-2-ylidene)hydrazinyl]pyridine
3,5-dichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-2-amine
354531-35-4 [RN]
N-(3,5-Dichloro-pyridin-2-yl)-N'-indan-2-ylidene-hydrazine

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

ZINC04499639 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 422.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.5±31.5 °C
    Index of Refraction: 1.683
    Molar Refractivity: 77.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2137.38
    ACD/KOC (pH 5.5): 8387.21
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2163.31
    ACD/KOC (pH 7.4): 8488.98
    Polar Surface Area: 37 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 205.2±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-007  (Modified Grain method)
    Subcooled liquid VP: 1.45E-005 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):  0.9019
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.465E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -8.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1984
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7764  (months      )
   Biowin4 (Primary Survey Model) :   2.9397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2403
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1436
 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):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 12.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  2.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6733 E-12 cm3/molecule-sec
      Half-Life =     1.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.611E+004
      Log Koc:  4.749 

 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 = 3.068 (BCF = 1171)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.24E+006  hours   (2.183E+005 days)
    Half-Life from Model Lake : 5.716E+007  hours   (2.382E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.000821        33.5         1000       
   Water     6.57            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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