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


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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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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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