ChemSpider 2D Image | Diethyl 2,2'-(5-amino-4,4,6-tricyano-3-methyl-1,5-cyclohexadiene-1,3-diyl)diacetate | C18H20N4O4

Diethyl 2,2'-(5-amino-4,4,6-tricyano-3-methyl-1,5-cyclohexadiene-1,3-diyl)diacetate

  • Molecular FormulaC18H20N4O4
  • Average mass356.376 Da
  • Monoisotopic mass356.148468 Da
  • ChemSpider ID566758

More details:

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

(5-Amino-4,4,6-tricyano-3-ethoxycarbonylmethyl-3-methyl-cyclohexa-1,5-dienyl)-acetic acid ethyl ester
1,5-Cyclohexadiene-1,3-diacetic acid, 5-amino-4,4,6-tricyano-3-methyl-, diethyl ester [ACD/Index Name]
2,2'-(5-Amino-4,4,6-tricyano-3-méthyl-1,5-cyclohexadiène-1,3-diyl)diacétate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2,2'-(5-amino-4,4,6-tricyano-3-methyl-1,5-cyclohexadiene-1,3-diyl)diacetate [ACD/IUPAC Name]
diethyl 2,2'-(5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-diyl)diacetate
Diethyl-2,2'-(5-amino-4,4,6-tricyan-3-methyl-1,5-cyclohexadien-1,3-diyl)diacetat [German] [ACD/IUPAC Name]
52903-73-8 [RN]
ethyl 2-[5-amino-4,4,6-tricyano-3-(2-ethoxy-2-oxoethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetate

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

BAS 02800890 [DBID]
CBDivE_000425 [DBID]
ChemDiv2_000640 [DBID]
MLS000068993 [DBID]
SMR000011508 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 320.9±31.5 °C
    Index of Refraction: 1.544
    Molar Refractivity: 89.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.10
    ACD/KOC (pH 5.5): 416.41
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.22
    ACD/KOC (pH 7.4): 417.96
    Polar Surface Area: 150 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 283.9±5.0 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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-008 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):  436.9
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3741e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -17.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6332
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0451  (months      )
   Biowin4 (Primary Survey Model) :   3.3323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9279
   Biowin6 (MITI Non-Linear Model):   0.5374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4803
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 19.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  4.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8163 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.204 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.263250 E-17 cm3/molecule-sec
      Half-Life =     4.353 Days (at 7E11 mol/cm3)
      Half-Life =    104.479 Hrs
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4676
      Log Koc:  3.670 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.005E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.005  days   
  Kb Half-Life at pH 7:       1.095  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.974 (BCF = 9.408)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.757E+015  hours   (2.399E+014 days)
    Half-Life from Model Lake :  6.28E+016  hours   (2.617E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       8.75e-011       12.7         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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