ChemSpider 2D Image | 2-(4,5-Dihydro-1H-imidazol-2-ylamino)butanoic acid | C7H13N3O2

2-(4,5-Dihydro-1H-imidazol-2-ylamino)butanoic acid

  • Molecular FormulaC7H13N3O2
  • Average mass171.197 Da
  • Monoisotopic mass171.100784 Da
  • ChemSpider ID224805

More details:






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

100959-68-0 [RN]
2-(4,5-Dihydro-1H-imidazol-2-ylamino)butanoic acid [ACD/IUPAC Name]
2-(4,5-Dihydro-1H-imidazol-2-ylamino)butansäure [German] [ACD/IUPAC Name]
2-[(4,5-dihydro-1H-imidazol-2-yl)amino]butanoic acid
Acide 2-(4,5-dihydro-1H-imidazol-2-ylamino)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[(4,5-dihydro-1H-imidazol-2-yl)amino]- [ACD/Index Name]
2-((4,5-dihydro-1H-imidazol-2-yl)amino)butanoic acid
2-(4,5-Dihydro-1H-imidazol-2-ylamino)-butyric acid
2-(4,5-dihydro-1h-imidazol-2-ylamino)-butyricacid

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

ASN 06502540 [DBID]
MFCD07391362 [DBID]
NSC83121 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 325.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.4±6.0 kJ/mol
Flash Point: 150.6±28.4 °C
Index of Refraction: 1.606
Molar Refractivity: 42.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -2.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 74 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 124.5±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) =  -3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  2.263e+005
       log Kow used: -3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.705e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.564E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.09  (KowWin est)
  Log Kaw used:  -11.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7387
   Biowin2 (Non-Linear Model)     :   0.7722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1854  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9863  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4226
   Biowin6 (MITI Non-Linear Model):   0.3870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5634
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 8.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.000171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.0135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.0529 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.65
      Log Koc:  1.426 

 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: -3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.688E+010  hours   (1.12E+009 days)
    Half-Life from Model Lake : 2.932E+011  hours   (1.222E+010 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       7.3e-007        1.69         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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