ChemSpider 2D Image | 1H-imidazole-4-propanoic acid, beta-[(carboxymethyl)thio]- | C8H10N2O4S

1H-imidazole-4-propanoic acid, β-[(carboxymethyl)thio]-

  • Molecular FormulaC8H10N2O4S
  • Average mass230.241 Da
  • Monoisotopic mass230.036133 Da
  • ChemSpider ID169280

More details:






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

1H-imidazole-4-propanoic acid, β-[(carboxymethyl)thio]-
1H-Imidazole-5-propanoic acid, β-[(carboxymethyl)thio]- [ACD/Index Name]
3-[(Carboxymethyl)sulfanyl]-3-(1H-imidazol-4-yl)propanoic acid
3-[(Carboxymethyl)sulfanyl]-3-(1H-imidazol-5-yl)propanoic acid [ACD/IUPAC Name]
3-[(Carboxymethyl)sulfanyl]-3-(1H-imidazol-5-yl)propansäure [German] [ACD/IUPAC Name]
Acide 3-[(carboxyméthyl)sulfanyl]-3-(1H-imidazol-5-yl)propanoïque [French] [ACD/IUPAC Name]
116208-78-7 [RN]
1H-Imidazole-5-propanoicacid, b-[(carboxymethyl)thio]-
3-((carboxymethyl)thio)-3-(1H-imidazol-4-yl)propanoic acid
3-(carboxymethylthio)-3-(1H-imidazol-4-yl)propanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 572.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 300.2±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -3.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 87.0±3.0 dyne/cm
Molar Volume: 147.3±3.0 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) =  -0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-010  (Modified Grain method)
    Subcooled liquid VP: 5.29E-008 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):  5.053e+005
       log Kow used: -0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2917e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.705E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.97  (KowWin est)
  Log Kaw used:  -15.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7833
   Biowin2 (Non-Linear Model)     :   0.7360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4196  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2867  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4950
   Biowin6 (MITI Non-Linear Model):   0.3798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1038
 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):  7.05E-006 Pa (5.29E-008 mm Hg)
  Log Koa (Koawin est  ): 14.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.0867 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.68
      Log Koc:  1.678 

 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: -0.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.734E+014  hours   (1.139E+013 days)
    Half-Life from Model Lake : 2.982E+015  hours   (1.243E+014 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       2.74e-009       2.27         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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