ChemSpider 2D Image | Diethyl 2,4-dicyano-3-(3,5-dichloro-2-hydroxyphenyl)pentanedioate | C17H16Cl2N2O5

Diethyl 2,4-dicyano-3-(3,5-dichloro-2-hydroxyphenyl)pentanedioate

  • Molecular FormulaC17H16Cl2N2O5
  • Average mass399.225 Da
  • Monoisotopic mass398.043640 Da
  • ChemSpider ID2364381

More details:

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

2,4-Dicyano-3-(3,5-dichloro-2-hydroxyphényl)pentanedioate de diéthyle [French] [ACD/IUPAC Name]
2,4-Dicyano-3-(3,5-dichloro-2-hydroxy-phenyl)-pentanedioic acid diethyl ester
Diethyl 2,4-dicyano-3-(3,5-dichloro-2-hydroxyphenyl)pentanedioate [ACD/IUPAC Name]
Diethyl-2,4-dicyan-3-(3,5-dichlor-2-hydroxyphenyl)pentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 2,4-dicyano-3-(3,5-dichloro-2-hydroxyphenyl)-, diethyl ester [ACD/Index Name]
diethyl 3-(3,5-dichloro-2-hydroxyphenyl)-2,4-dicyanopentane-1,5-dioate

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

AG-690/36991082 [DBID]
BAS 00513683 [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: 595.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 313.8±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 120 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 288.4±3.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-011  (Modified Grain method)
    Subcooled liquid VP: 5.18E-009 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):  48.91
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1455.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.322E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -16.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3255
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0009  (months      )
   Biowin4 (Primary Survey Model) :   3.2397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4368
   Biowin6 (MITI Non-Linear Model):   0.0841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2551
 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):  6.91E-007 Pa (5.18E-009 mm Hg)
  Log Koa (Koawin est  ): 18.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34 
       Octanol/air (Koa) model:  1.76E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2554 E-12 cm3/molecule-sec
      Half-Life =     1.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6778
      Log Koc:  3.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.357E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.167  hours  
  Kb Half-Life at pH 7:       3.403  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.808 (BCF = 6.43)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+015  hours   (4.732E+013 days)
    Half-Life from Model Lake : 1.239E+016  hours   (5.163E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.33e-009       31.1         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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