ChemSpider 2D Image | 3-(2-Isopropyl-1H-imidazol-1-yl)propanoic acid | C9H14N2O2

3-(2-Isopropyl-1H-imidazol-1-yl)propanoic acid

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID653701

More details:






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

1H-Imidazole-1-propanoic acid, 2-(1-methylethyl)- [ACD/Index Name]
3-(2-Isopropyl-1H-imidazol-1-yl)propanoic acid [ACD/IUPAC Name]
3-(2-Isopropyl-1H-imidazol-1-yl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(2-isopropyl-1H-imidazol-1-yl)propanoïque [French] [ACD/IUPAC Name]
182808-28-2 [RN]
1H-imidazole-1-propanoic acid, 2-(1-methylethyl)
2-(1-Methylethyl)-1H-Imidazole-1-propanoic acid
3-(2-isopropylimidazol-1-yl)Propanoic acid
3-(2-Isopropyl-imidazol-1-yl)propionic acid
3-(2-Isopropyl-imidazol-1-yl)-propionic acid
More...

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

BAS 03182961 [DBID]
ChemDiv3_003513 [DBID]
EU-0045291 [DBID]
MFCD02737576 [DBID]
MFCD06408781 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 367.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 176.0±23.2 °C
Index of Refraction: 1.546
Molar Refractivity: 49.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 157.2±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-006  (Modified Grain method)
    Subcooled liquid VP: 9.09E-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):  3816
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.617E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -7.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7882
   Biowin2 (Non-Linear Model)     :   0.8377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0862  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9019  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4575
   Biowin6 (MITI Non-Linear Model):   0.4502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6435
 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):  0.0121 Pa (9.09E-005 mm Hg)
  Log Koa (Koawin est  ): 9.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  0.000252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00886 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.0197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2138 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.31
      Log Koc:  1.156 

 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: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.132E+005  hours   (2.138E+004 days)
    Half-Life from Model Lake : 5.599E+006  hours   (2.333E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.0281          2.85         1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0758          3.24e+003    0          
     Persistence Time: 649 hr




                    

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