ChemSpider 2D Image | Diethyl 1,1'-{[(2-hydroxyethyl)imino]bis(methylene)}bis(5-methyl-1H-pyrazole-3-carboxylate) | C18H27N5O5

Diethyl 1,1'-{[(2-hydroxyethyl)imino]bis(methylene)}bis(5-methyl-1H-pyrazole-3-carboxylate)

  • Molecular FormulaC18H27N5O5
  • Average mass393.438 Da
  • Monoisotopic mass393.201233 Da
  • ChemSpider ID358307

More details:

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

1,1'-{[(2-Hydroxyéthyl)imino]diméthylène}bis(5-méthyl-1H-pyrazole-3-carboxylate) de diéthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxylic acid, 1,1'-[[(2-hydroxyethyl)imino]bis(methylene)]bis[5-methyl-, diethyl ester [ACD/Index Name]
Diethyl 1,1'-{[(2-hydroxyethyl)imino]bis(methylene)}bis(5-methyl-1H-pyrazole-3-carboxylate) [ACD/IUPAC Name]
Diethyl-1,1'-{[(2-hydroxyethyl)imino]dimethylen}bis(5-methyl-1H-pyrazol-3-carboxylat) [German] [ACD/IUPAC Name]
ethyl-1-{[{[3-(ethoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]meth yl}(2-hydroxyethyl)amino]methyl}-5-methyl-1H-pyrazole-3-carb oxylate

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

NCI60_041423 [DBID]
NSC720866 [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: 562.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 294.0±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 103.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.24
ACD/KOC (pH 5.5): 244.12
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.33
ACD/KOC (pH 7.4): 245.57
Polar Surface Area: 112 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 308.4±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-012  (Modified Grain method)
    Subcooled liquid VP: 3.17E-010 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):  1.691e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1078e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -17.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9714
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7021
   Biowin6 (MITI Non-Linear Model):   0.4243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6999
 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):  4.23E-008 Pa (3.17E-010 mm Hg)
  Log Koa (Koawin est  ): 17.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71 
       Octanol/air (Koa) model:  7.6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2934 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.05
      Log Koc:  1.302 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.416E+015  hours   (2.673E+014 days)
    Half-Life from Model Lake :     7E+016  hours   (2.916E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.59e-009       1.78         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

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