ChemSpider 2D Image | biotin | C10H16N2O3S

biotin

  • Molecular FormulaC10H16N2O3S
  • Average mass244.311 Da
  • Monoisotopic mass244.088165 Da
  • ChemSpider ID149962

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(+)-Biotin
(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid
10406-89-0 [RN]
1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)- [ACD/Index Name]
1H-Thieno[3,4-d]imidazole-6-pentanoic acid, 3a,4,6,6a-tetrahydro-2-hydroxy-, (3aR,6S,6aS)- [ACD/Index Name]
200-399-3 [EINECS]
5-[(3aR,6S,6aS)-2-Hydroxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid [ACD/IUPAC Name]
5-[(3aR,6S,6aS)-2-Hydroxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentansäure [German] [ACD/IUPAC Name]
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1203 [DBID]
19606_FLUKA [DBID]
47868_SUPELCO [DBID]
AI3-51198 [DBID]
B0301_SIAL [DBID]
B3399_SIGMA [DBID]
B4501_SIAL [DBID]
B4639_SIGMA [DBID]
bmse000227 [DBID]
C00120 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      White crystalline needles Indofine [BIO-055]

    • Toxicity:

      Organic Compound; Amine; Ether; Drug; Vitamin B Complex; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement Toxin, Toxin-Target Database T3D2690

    • Safety:

      A11HA05 Wikidata Q181354

    • Chemical Class:

      An organic heterobicyclic compound that consists of 2-oxohexahydro-1<element>H</element>-thieno[3,4-<ital>d</ital>]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. ChEBI CHEBI:15956
      An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biot ins. ChEBI CHEBI:15956
      An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring.; The parent of the class of bi otins. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15956

    • Bio Activity:

      Biotin is a water-soluble, enzyme co-factor present in minute amounts in every living cell. MedChem Express
      Biotin is a water-soluble, enzyme co-factor present in minute amounts in every living cell.; Target: Others; Biotin is necessary for cell growth, the production of fatty acids, and the metabolism of fats and amino acids. MedChem Express HY-B0511
      Biotin is a water-soluble, enzyme co-factor present in minute amounts in every living cell.;Target: Biotin is necessary for cell growth, the production of fatty acids, and the metabolism of fats and amino acids. It plays a role in the citric acid cycle, which is the process by which biochemical energy is generated during aerobic respiration. Biotin is a coenzyme for carboxylase enzymes, involved in the synthesis of fatty acids, isoleucine, and valine, and in gluconeogenesis. In addition, biotin is widely used throughout the biotechnology industry to conjugate proteins for biochemical assays. The dietary biotin intake in Western populations has been estimated to be 35 to 70 microg/d (143-287 nmol/d). Recent studies suggest that humans absorb biotin nearly completely. Conditions that may increase biotin requirements in humans include pregnancy, lactation, and therapy with anticonvulsants or lipoic acid [1, 2]. MedChem Express HY-B0511
      Others MedChem Express HY-B0511

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 300.7±25.9 °C
Index of Refraction: 1.545
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.98
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 192.7±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    MP  (exp database):  232 dec deg C
    Subcooled liquid VP: 1.81E-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):  1.192e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  220 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21064 mg/L
    Wat Sol (Exper. database match) =  220.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -14.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7039
   Biowin2 (Non-Linear Model)     :   0.5455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0239  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8808  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4212
   Biowin6 (MITI Non-Linear Model):   0.1386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1252
 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):  0.000241 Pa (1.81E-006 mm Hg)
  Log Koa (Koawin est  ): 14.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.31 
       Mackay model           :  0.499 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5653 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.86
      Log Koc:  1.777 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.171E+012  hours   (3.405E+011 days)
    Half-Life from Model Lake : 8.914E+013  hours   (3.714E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.24e-009       6.49         1000       
   Water     37.7            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

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