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ChemSpider 2D Image | Diethyl [(2,4,6-trichlorophenyl)hydrazono]malonate | C13H13Cl3N2O4

Diethyl [(2,4,6-trichlorophenyl)hydrazono]malonate

  • Molecular FormulaC13H13Cl3N2O4
  • Average mass367.612 Da
  • Monoisotopic mass365.994080 Da
  • ChemSpider ID1381639

More details:

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

[(2,4,6-Trichlorophényl)hydrazono]malonate de diéthyle [French] [ACD/IUPAC Name]
2-[(2,4,6-Trichloro-phenyl)-hydrazono]-malonic acid diethyl ester
Diethyl [(2,4,6-trichlorophenyl)hydrazono]malonate [ACD/IUPAC Name]
diethyl [2-(2,4,6-trichlorophenyl)hydrazinylidene]propanedioate
Diethyl-[(2,4,6-trichlorphenyl)hydrazono]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[2-(2,4,6-trichlorophenyl)hydrazinylidene]-, diethyl ester [ACD/Index Name]
326909-01-7 [RN]
AC1LX6M6
AGN-PC-0K8T0T
AKOS000524324
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/34011064 [DBID]
BAS 00312021 [DBID]
ZINC02088046 [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: 420.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 207.9±31.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 83.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 1985.10
    ACD/KOC (pH 5.5): 7337.31
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 118.50
    ACD/KOC (pH 7.4): 437.98
    Polar Surface Area: 77 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 256.6±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  1.366
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.489E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -7.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3736
   Biowin2 (Non-Linear Model)     :   0.4753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0474  (months      )
   Biowin4 (Primary Survey Model) :   3.2793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4406
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3251
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 11.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4354 E-12 cm3/molecule-sec
      Half-Life =     2.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  573.6
      Log Koc:  2.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.501 (BCF = 316.7)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.718E+006  hours   (1.133E+005 days)
    Half-Life from Model Lake : 2.965E+007  hours   (1.236E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.00204         57.9         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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