ChemSpider 2D Image | DIETHYL 1-(BENZOTRIAZOLYLIMINO)MALONATE | C13H14N4O4

DIETHYL 1-(BENZOTRIAZOLYLIMINO)MALONATE

  • Molecular FormulaC13H14N4O4
  • Average mass290.275 Da
  • Monoisotopic mass290.101501 Da
  • ChemSpider ID3524077

More details:

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

(1H-Benzotriazol-1-ylimino)malonate de diéthyle [French] [ACD/IUPAC Name]
100796-79-0 [RN]
Diethyl (1H-benzotriazol-1-ylimino)malonate [ACD/IUPAC Name]
DIETHYL 1-(BENZOTRIAZOLYLIMINO)MALONATE
Diethyl-(1H-benzotriazol-1-ylimino)malonat [German] [ACD/IUPAC Name]
MFCD00014571 [MDL number]
Propanedioic acid, 2-(1H-1,2,3-benzotriazol-1-ylimino)-, diethyl ester [ACD/Index Name]
(1H-Benzotriazol-1-yl)iminomalonic acid diethyl ester
1,3-DIETHYL 2-(1,2,3-BENZOTRIAZOL-1-YLIMINO)PROPANEDIOATE
1,3-diethyl 2-[(1H-1,2,3-benzotriazol-1-yl)imino]propanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02146681 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-24/25 Alfa Aesar L00465
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L00465

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

Density: 1.3±0.1 g/cm3
Boiling Point: 413.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.6±24.0 °C
Index of Refraction: 1.608
Molar Refractivity: 74.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.04
ACD/KOC (pH 5.5): 253.68
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.04
ACD/KOC (pH 7.4): 253.68
Polar Surface Area: 96 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 215.6±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  2784
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -8.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9577
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6686
   Biowin6 (MITI Non-Linear Model):   0.6026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6909
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 9.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.00156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3234 E-12 cm3/molecule-sec
      Half-Life =     2.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2584
      Log Koc:  3.412 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.927E+007  hours   (1.636E+006 days)
    Half-Life from Model Lake : 4.284E+008  hours   (1.785E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000613        59.4         1000       
   Water     35.9            360          1000       
   Soil      64              720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 600 hr

Click to predict properties on the Chemicalize site


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