ChemSpider 2D Image | 2-(3-Methyl-3H-diaziren-3-yl)ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate | C16H18N4O2

2-(3-Methyl-3H-diaziren-3-yl)ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate

  • Molecular FormulaC16H18N4O2
  • Average mass298.340 Da
  • Monoisotopic mass298.142975 Da
  • ChemSpider ID9034781

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(1R)-1-Phényléthyl]-1H-imidazole-5-carboxylate de 2-(3-méthyl-3H-diazirén-3-yl)éthyle [French] [ACD/IUPAC Name]
1H-Imidazole-5-carboxylic acid, 1-[(1R)-1-phenylethyl]-, 2-(3-methyl-3H-diazirin-3-yl)ethyl ester [ACD/Index Name]
2-(3-Methyl-3H-diaziren-3-yl)ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate [ACD/IUPAC Name]
2-(3-Methyl-3H-diaziren-3-yl)ethyl-1-[(1R)-1-phenylethyl]-1H-imidazol-5-carboxylat [German] [ACD/IUPAC Name]
3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid 2-(3-methyl-3H-diazirin-3-yl)-ethyl ester
CHEMBL23497

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 448.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 224.9±28.2 °C
Index of Refraction: 1.629
Molar Refractivity: 84.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 156.88
ACD/KOC (pH 5.5): 1286.56
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.66
ACD/KOC (pH 7.4): 1325.80
Polar Surface Area: 69 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 237.0±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.18E-007 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):  0.3187
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -5.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4820
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1896  (months      )
   Biowin4 (Primary Survey Model) :   3.4449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3375
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1498
 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):  9.57E-005 Pa (7.18E-007 mm Hg)
  Log Koa (Koawin est  ): 10.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7892 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  896.7
      Log Koc:  2.953 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.054 (BCF = 1132)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.352E+004  hours   (980 days)
    Half-Life from Model Lake : 2.567E+005  hours   (1.07E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.118           11.8         1000       
   Water     8.21            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  19.2            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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