ChemSpider 2D Image | MFCD02077197 | C15H16ClN3O

MFCD02077197

  • Molecular FormulaC15H16ClN3O
  • Average mass289.760 Da
  • Monoisotopic mass289.098175 Da
  • ChemSpider ID5727172

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrole-2-acetic acid, 1-methyl-, 2-[(1E)-1-(2-chlorophenyl)ethylidene]hydrazide [ACD/Index Name]
315226-12-1 [RN]
MFCD02077197
N'-[(1E)-1-(2-Chlorophenyl)ethylidene]-2-(1-methyl-1H-pyrrol-2-yl)acetohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(2-Chlorophényl)éthylidène]-2-(1-méthyl-1H-pyrrol-2-yl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(1E)-1-(2-Chlorphenyl)ethyliden]-2-(1-methyl-1H-pyrrol-2-yl)acetohydrazid [German] [ACD/IUPAC Name]
N'-(1-(2-CHLOROPHENYL)ETHYLIDENE)-2-(1-METHYL-1H-PYRROL-2-YL)ACETOHYDRAZIDE
N-[(1E)-2-(2-chlorophenyl)-1-azaprop-1-enyl]-2-(1-methylpyrrol-2-yl)acetamide

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

ZINC04889353 [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: 1.590
Molar Refractivity: 81.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 105.89
ACD/KOC (pH 5.5): 979.49
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.89
ACD/KOC (pH 7.4): 979.49
Polar Surface Area: 46 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 242.2±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 5.53E-007 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):  7.627
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.799E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -9.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4818
   Biowin2 (Non-Linear Model)     :   0.0728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1411
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5151
 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):  7.37E-005 Pa (5.53E-007 mm Hg)
  Log Koa (Koawin est  ): 13.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0407 
       Octanol/air (Koa) model:  5.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.595 
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5038 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.01E+004
      Log Koc:  4.904 

 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 = 2.245 (BCF = 175.8)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+008  hours   (6.027E+006 days)
    Half-Life from Model Lake : 1.578E+009  hours   (6.575E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.00015         1.24         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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