ChemSpider 2D Image | Biocytin | C16H28N4O4S

Biocytin

  • Molecular FormulaC16H28N4O4S
  • Average mass372.483 Da
  • Monoisotopic mass372.183136 Da
  • ChemSpider ID75634
  • defined stereocentres - 4 of 4 defined stereocentres


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Biocytin [Wiki]
Biotinyl-L-lysine
Lysine, N6-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]- [ACD/Index Name]
N6-{5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}lysin [German] [ACD/IUPAC Name]
N6-{5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}lysine [ACD/IUPAC Name]
N6-{5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoyl}lysine [French] [ACD/IUPAC Name]
(2S)-6-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoylamino]-2-aminohexanoic acid
(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-aminohexanoic acid
(3aS-(3aα,4β,6aα))-N(6)-(5-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)-L-lysine
(S)-2-amino-6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B4261_SIGMA [DBID]
ZINC04096827 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.2±0.1 g/cm3
Boiling Point: 748.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 118.7±6.0 kJ/mol
Flash Point: 406.2±32.9 °C
Index of Refraction: 1.548
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -2.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 301.7±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) =  -2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-015  (Modified Grain method)
    Subcooled liquid VP: 3.53E-012 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):  418.2
       log Kow used: -2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6934.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.75  (KowWin est)
  Log Kaw used:  -23.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0069
   Biowin2 (Non-Linear Model)     :   0.8969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9446  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3468
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6727
 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):  4.71E-010 Pa (3.53E-012 mm Hg)
  Log Koa (Koawin est  ): 20.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E+003 
       Octanol/air (Koa) model:  4.49E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7257 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1014
      Log Koc:  3.006 

 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: -2.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.748E+021  hours   (1.978E+020 days)
    Half-Life from Model Lake : 5.179E+022  hours   (2.158E+021 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       2.3e-012        2.71         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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