ChemSpider 2D Image | carcinine | C8H14N4O

carcinine

  • Molecular FormulaC8H14N4O
  • Average mass182.223 Da
  • Monoisotopic mass182.116760 Da
  • ChemSpider ID2476

More details:

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

56897-53-1 [RN]
carcinine
N-(2-(1H-Imidazol-5-yl)ethyl)-3-aminopropanamide
N-[2-(1H-Imidazol-5-yl)ethyl]-β-alaninamid [German] [ACD/IUPAC Name]
N-[2-(1H-Imidazol-5-yl)ethyl]-β-alaninamide [ACD/IUPAC Name]
N-[2-(1H-Imidazol-5-yl)éthyl]-β-alaninamide [French] [ACD/IUPAC Name]
Propanamide, 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]- [ACD/Index Name]
[56897-53-1] [RN]
3-amino-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
More...

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

WIV0W167TC [DBID]
BPBio1_000446 [DBID]
BSPBio_000404 [DBID]
CCRIS 4693 [DBID]
Lopac0_000210 [DBID]
Lopac-C-2321 [DBID]
NCGC00015221-01 [DBID]
NCGC00015221-02 [DBID]
Prestwick0_000422 [DBID]
Prestwick1_000422 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A <locant>beta</locant>-alanine derivative that is the amide obtained by formal condensation of the carboxy group of <locant>beta</locant>-alanine with the primary amino group of histamine. ChEBI CHEBI:131429
      A beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the primary amino group of histamine. ChEBI CHEBI:131429

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

Density: 1.2±0.1 g/cm3
Boiling Point: 547.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.0±27.3 °C
Index of Refraction: 1.559
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.83
ACD/LogD (pH 5.5): -5.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 152.9±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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 5.58E-007 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):  4.222e+004
       log Kow used: -1.41 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.190E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -13.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0794
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7650  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4389
   Biowin6 (MITI Non-Linear Model):   0.3253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2108
 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):  7.44E-005 Pa (5.58E-007 mm Hg)
  Log Koa (Koawin est  ): 12.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  0.931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.593 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.5513 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.7
      Log Koc:  1.962 

 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: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.149E+012  hours   (1.312E+011 days)
    Half-Life from Model Lake : 3.435E+013  hours   (1.431E+012 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       1.06e-008       1.64         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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