ChemSpider 2D Image | [1-(1H-Imidazol-1-yl)-1-oxo-2-propanyl]carbamic acid | C7H9N3O3

[1-(1H-Imidazol-1-yl)-1-oxo-2-propanyl]carbamic acid

  • Molecular FormulaC7H9N3O3
  • Average mass183.165 Da
  • Monoisotopic mass183.064392 Da
  • ChemSpider ID119083

More details:

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

[1-(1H-Imidazol-1-yl)-1-oxo-2-propanyl]carbamic acid [ACD/IUPAC Name]
[1-(1H-Imidazol-1-yl)-1-oxo-2-propanyl]carbamidsäure [German] [ACD/IUPAC Name]
Acide [1-(1H-imidazol-1-yl)-1-oxo-2-propanyl]carbamique [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-(1H-imidazol-1-yl)-1-methyl-2-oxoethyl]- [ACD/Index Name]
86194-94-7 [RN]
Boc-DL-ala-imidazolide
TBCAI
Tertiary-butyloxycarbonyl-alanine imidazolide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 44.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -2.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 127.9±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) =  -2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-006  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  1e+006
       log Kow used: -2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.362E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.09  (KowWin est)
  Log Kaw used:  -11.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6603
   Biowin2 (Non-Linear Model)     :   0.6005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7944  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1416
   Biowin6 (MITI Non-Linear Model):   0.0771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3044
 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):  0.00377 Pa (2.83E-005 mm Hg)
  Log Koa (Koawin est  ): 9.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000795 
       Octanol/air (Koa) model:  0.000296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0279 
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.0231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6629 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.802E+009  hours   (2.001E+008 days)
    Half-Life from Model Lake : 5.239E+010  hours   (2.183E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.02e-006       5.07         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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