ChemSpider 2D Image | (+)-Biotin N-hydroxysuccinimide ester | C14H19N3O5S

(+)-Biotin N-hydroxysuccinimide ester

  • Molecular FormulaC14H19N3O5S
  • Average mass341.383 Da
  • Monoisotopic mass341.104553 Da
  • ChemSpider ID5142865

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(+)-Biotin N-hydroxysuccinimide ester
(+)-Biotin N-succinimidyl ester
1-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoyl}oxy)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]oxy]- [ACD/Index Name]
35013-72-0 [RN]
Biotin N-hydroxysuccinimide Ester
Biotin-NHS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H1759_SIGMA [DBID]
KBio2_002486 [DBID]
KBio2_005054 [DBID]
KBio2_007622 [DBID]
KBio3_002964 [DBID]
KBioGR_002486 [DBID]
KBioSS_002493 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.62
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.62
Polar Surface Area: 130 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 234.9±5.0 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) =  -1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-013  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  1.267e+004
       log Kow used: -1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36133 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.787E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.84  (KowWin est)
  Log Kaw used:  -19.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5850
   Biowin2 (Non-Linear Model)     :   0.1372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0093
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6984
 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):  2.99E-008 Pa (2.24E-010 mm Hg)
  Log Koa (Koawin est  ): 17.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  2.04E+005 
   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 =  57.0367 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.250 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    :  317.3
      Log Koc:  2.501 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.047E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.639  minutes
  Kb Half-Life at pH 7:      16.392  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+018  hours   (1.058E+017 days)
    Half-Life from Model Lake :  2.77E+019  hours   (1.154E+018 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       4.01e-011       4.5          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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