ChemSpider 2D Image | Nonyl-beta-D-1-thiomaltoside | C21H40O10S

Nonyl-β-D-1-thiomaltoside

  • Molecular FormulaC21H40O10S
  • Average mass484.601 Da
  • Monoisotopic mass484.234222 Da
  • ChemSpider ID9837806

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

148565-55-3 [RN]
4-O-α-D-Glucopyranosyl-1-thio-β-D-glucopyranoside de nonyle [French] [ACD/IUPAC Name]
MFCD00674538 [MDL number]
Nonyl 4-O-α-D-glucopyranosyl-1-thio-β-D-glucopyranoside [ACD/IUPAC Name]
Nonyl-4-O-α-D-glucopyranosyl-1-thio-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Nonyl-β-D-1-thiomaltoside
β-D-Glucopyranoside, nonyl 4-O-α-D-glucopyranosyl-1-thio- [ACD/Index Name]
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(nonylsulfanyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
N-Nonyl--D-Thiomaltoside;nonyl-?-d-1-thiomaltoside
Nonyl β-D-thiomaltopyranoside
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

74436_FLUKA [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 712.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.0±6.0 kJ/mol
Flash Point: 384.4±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.15
ACD/KOC (pH 5.5): 207.97
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.15
ACD/KOC (pH 7.4): 207.97
Polar Surface Area: 195 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 355.5±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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-021  (Modified Grain method)
    Subcooled liquid VP: 7.18E-018 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):  2237
       log Kow used: -0.46 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -19.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5204  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2946  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0218
   Biowin6 (MITI Non-Linear Model):   0.1497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2508
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.57E-016 Pa (7.18E-018 mm Hg)
  Log Koa (Koawin est  ): 18.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E+009 
       Octanol/air (Koa) model:  1.65E+006 
   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 = 256.8198 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.986 Min
   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    :  89.77
      Log Koc:  1.953 

 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: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+018  hours   (4.262E+016 days)
    Half-Life from Model Lake : 1.116E+019  hours   (4.65E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.0117          1            1000       
   Water     34.8            208          1000       
   Soil      65.1            416          1000       
   Sediment  0.0605          1.87e+003    0          
     Persistence Time: 374 hr

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