Found 53 results

Search term: MF = 'C_{17}H_{15}N_{2}O_{2}'
ChemSpider 2D Image | 4-{(2Z)-2-[(2E)-2-Methyl-3-phenyl-2-propen-1-ylidene]hydrazino}benzoate | C17H15N2O2

4-{(2Z)-2-[(2E)-2-Methyl-3-phenyl-2-propen-1-ylidene]hydrazino}benzoate

  • Molecular FormulaC17H15N2O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5287201

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

4-{(2Z)-2-[(2E)-2-Methyl-3-phenyl-2-propen-1-yliden]hydrazino}benzoat [German] [ACD/IUPAC Name]
4-{(2Z)-2-[(2E)-2-Methyl-3-phenyl-2-propen-1-ylidene]hydrazino}benzoate [ACD/IUPAC Name]
4-{(2Z)-2-[(2E)-2-Méthyl-3-phényl-2-propén-1-ylidène]hydrazino}benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2Z)-2-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]hydrazinyl]-, ion(1-) [ACD/Index Name]

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

ZINC05638455 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-008  (Modified Grain method)
    Subcooled liquid VP: 9.53E-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):  2.808
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.309E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -9.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9190
   Biowin2 (Non-Linear Model)     :   0.9627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2850
   Biowin6 (MITI Non-Linear Model):   0.1098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1420
 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):  0.000127 Pa (9.53E-007 mm Hg)
  Log Koa (Koawin est  ): 13.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.46 
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.1242 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.198 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3098
      Log Koc:  3.491 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+008  hours   (4.327E+006 days)
    Half-Life from Model Lake : 1.133E+009  hours   (4.72E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000135        0.275        1000       
   Water     10.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  6.16            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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