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ChemSpider 2D Image | 2-(1H-Imidazol-1-yl)ethyl dimethylcarbamate | C8H13N3O2

2-(1H-Imidazol-1-yl)ethyl dimethylcarbamate

  • Molecular FormulaC8H13N3O2
  • Average mass183.208 Da
  • Monoisotopic mass183.100784 Da
  • ChemSpider ID745005

More details:

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

2-(1H-Imidazol-1-yl)ethyl dimethylcarbamate [ACD/IUPAC Name]
2-(1H-Imidazol-1-yl)ethyl-dimethylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N-dimethyl-, 2-(1H-imidazol-1-yl)ethyl ester [ACD/Index Name]
Diméthylcarbamate de 2-(1H-imidazol-1-yl)éthyle [French] [ACD/IUPAC Name]
191539-21-6 [RN]
2-imidazol-1-ylethyl N,N-dimethylcarbamate
AC1LGVDZ
AGN-PC-0JX1FR
Carbamic acid, dimethyl-, 2-(1H-imidazol-1-yl)ethyl ester
MCULE-7673813056
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-776/42801593 [DBID]
ZINC00387415 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 334.0±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 155.8±22.1 °C
    Index of Refraction: 1.529
    Molar Refractivity: 49.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.26
    ACD/LogD (pH 5.5): -0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.53
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.27
    ACD/KOC (pH 7.4): 39.71
    Polar Surface Area: 47 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 40.4±7.0 dyne/cm
    Molar Volume: 161.2±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000195  (Modified Grain method)
    Subcooled liquid VP: 0.00081 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):  1.539e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.054E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -7.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7399
   Biowin2 (Non-Linear Model)     :   0.8048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7770  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2479
   Biowin6 (MITI Non-Linear Model):   0.2523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4426
 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):  0.108 Pa (0.00081 mm Hg)
  Log Koa (Koawin est  ): 8.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-005 
       Octanol/air (Koa) model:  9.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.001 
       Mackay model           :  0.00222 
       Octanol/air (Koa) model:  0.00739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4032 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.97
      Log Koc:  1.681 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.114E-011  L/mol-sec
  Kb Half-Life at pH 8: 7.053E+008  years  
  Kb Half-Life at pH 7: 7.053E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.882E+006  hours   (1.201E+005 days)
    Half-Life from Model Lake : 3.144E+007  hours   (1.31E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00369         5.41         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1e+003 hr

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