ChemSpider 2D Image | Methyl 4-(cyanomethyl)-1-(2,3,5-tri-O-acetylpentofuranosyl)-1H-imidazole-5-carboxylate | C18H21N3O9

Methyl 4-(cyanomethyl)-1-(2,3,5-tri-O-acetylpentofuranosyl)-1H-imidazole-5-carboxylate

  • Molecular FormulaC18H21N3O9
  • Average mass423.374 Da
  • Monoisotopic mass423.127777 Da
  • ChemSpider ID299969

More details:

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

1H-Imidazole-5-carboxylic acid, 4-(cyanomethyl)-1-(2,3,5-tri-O-acetylpentofuranosyl)-, methyl ester [ACD/Index Name]
4-(Cyanométhyl)-1-(2,3,5-tri-O-acétylpentofuranosyl)-1H-imidazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(cyanomethyl)-1-(2,3,5-tri-O-acetylpentofuranosyl)-1H-imidazole-5-carboxylate [ACD/IUPAC Name]
Methyl-4-(cyanmethyl)-1-(2,3,5-tri-O-acetylpentofuranosyl)-1H-imidazol-5-carboxylat [German] [ACD/IUPAC Name]
58459-34-0 [RN]
METHYL 5-(CYANOMETHYL)-3-[3,4-DIACETYLOXY-5-(ACETYLOXYMETHYL)OXOLAN-2-YL]IMIDAZOLE-4-CARBOXYLATE

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

NSC360643 [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: 627.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.1±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 98.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.84
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.84
Polar Surface Area: 156 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 295.5±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  560.3
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5378e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -18.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2023
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7333  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0778  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9540
   Biowin6 (MITI Non-Linear Model):   0.5497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0290
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 19.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  2.97E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9898 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  396.2
      Log Koc:  2.598 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.968E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.216  days   
  Kb Half-Life at pH 7:     202.160  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+017  hours   (1.035E+016 days)
    Half-Life from Model Lake :  2.71E+018  hours   (1.129E+017 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       3.46e-011       7.13         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 994 hr

Click to predict properties on the Chemicalize site


Advertisement