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ChemSpider 2D Image | DL-Histidine | C6H9N3O2

DL-Histidine

  • Molecular FormulaC6H9N3O2
  • Average mass155.155 Da
  • Monoisotopic mass155.069473 Da
  • ChemSpider ID752

More details:

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

DL-Histidine
(±)-2-Amino-3-(4-imidazolyl)propionic acid
200-745-3 [EINECS]
225-660-9 [EINECS]
2-amino-3-(1H-imidazol-4-yl)propanoic acid
2-Amino-3-(1H-imidazol-4-yl)propansäure [German]
4998-57-6 [RN]
Acide 2-amino-3-(1H-imidazol-4-yl)propanoïque [French]
H-DL-His-OH
Histidin [German] [ACD/IUPAC Name]
More...

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

7800 [DBID]
MFCD00005208 [DBID]
QU6SDF3Q03 [DBID]
UNII:QU6SDF3Q03 [DBID]
4QD397987E [DBID]
C00135 [DBID]
C00768 [DBID]
C06419 [DBID]
CHEBI:27570 [DBID]
D00032 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 458.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.3±25.9 °C
Index of Refraction: 1.615
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -3.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 79.7±3.0 dyne/cm
Molar Volume: 109.0±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) =  -3.22
    Log Kow (Exper. database match) =  -3.32
       Exper. Ref:  Chmelik,J et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
    MP  (exp database):  287 dec deg C
    Subcooled liquid VP: 1.96E-006 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):  4.193e+005
       log Kow used: -3.32 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.56e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2685e+005 mg/L
    Wat Sol (Exper. database match) =  45600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.32  (exp database)
  Log Kaw used:  -11.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9549
   Biowin2 (Non-Linear Model)     :   0.9583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1705  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3751
   Biowin6 (MITI Non-Linear Model):   0.2521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7216
 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):  0.000261 Pa (1.96E-006 mm Hg)
  Log Koa (Koawin est  ): 8.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  3.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.293 
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  0.00273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.7671 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.386 (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: -3.32 (expkow database)

 Volatilization from Water:
    Henry LC:  8.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.682E+009  hours   (3.618E+008 days)
    Half-Life from Model Lake : 9.471E+010  hours   (3.946E+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       5.83e-006       1.99         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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