ChemSpider 2D Image | carnosine | C9H14N4O3

carnosine

  • Molecular FormulaC9H14N4O3
  • Average mass226.232 Da
  • Monoisotopic mass226.106583 Da
  • ChemSpider ID9001

More details:

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

108333-82-0 [RN]
2-[(3-Aminopropanoyl)amino]-3-(1H-imidazol-4-yl)propanoic acid
2-[(3-Aminopropanoyl)amino]-3-(1H-imidazol-4-yl)propansäure [German]
Acide 2-[(3-aminopropanoyl)amino]-3-(1H-imidazol-4-yl)propanoïque [French]
b-Alanylhistidine
carnosine [Wiki]
CARNOSINE, D-
Histidine, β-alanyl- [ACD/Index Name]
β-Alanylhistidine
N-(3-Aminopropanoyl)histidine
More...

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

BRN 0087671 [DBID]
C00386 [DBID]
HSDB 490 [DBID]
LE2264A962 [DBID]
MFCD00005207 [DBID]
NCI60_004277 [DBID]
NSC 524045 [DBID]
NSC524045 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 656.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 350.7±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -2.17
ACD/LogD (pH 5.5): -4.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 71.4±3.0 dyne/cm
Molar Volume: 164.4±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) =  -1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-012  (Modified Grain method)
    MP  (exp database):  260 deg C
    Subcooled liquid VP: 9.76E-010 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):  5.503e+004
       log Kow used: -1.81 (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:
       Aliphatic Amines-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.81  (KowWin est)
  Log Kaw used:  -17.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1312
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9592  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0871  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3891
   Biowin6 (MITI Non-Linear Model):   0.1987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2058
 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):  1.3E-007 Pa (9.76E-010 mm Hg)
  Log Koa (Koawin est  ): 16.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.1 
       Octanol/air (Koa) model:  2.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.6987 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.367E+016  hours   (9.864E+014 days)
    Half-Life from Model Lake : 2.583E+017  hours   (1.076E+016 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       4.05e-010       1.61         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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