ChemSpider 2D Image | 2-Naphthyl 1-thiohexopyranoside | C16H18O5S

2-Naphthyl 1-thiohexopyranoside

  • Molecular FormulaC16H18O5S
  • Average mass322.376 Da
  • Monoisotopic mass322.087494 Da
  • ChemSpider ID517018

More details:

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

1-Thiohexopyranoside de 2-naphtyle [French] [ACD/IUPAC Name]
2-Naphthyl 1-thiohexopyranoside [ACD/IUPAC Name]
2-Naphthyl-1-thiohexopyranosid [German] [ACD/IUPAC Name]
Hexopyranoside, 2-naphthalenyl 1-thio- [ACD/Index Name]
Thio-β-naphthol-β-d-galactoside
β-Thionaphthol-d-glucoside

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

Density: 1.5±0.1 g/cm3
Boiling Point: 593.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 312.8±30.1 °C
Index of Refraction: 1.723
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 70.57
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 70.57
Polar Surface Area: 115 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 81.2±5.0 dyne/cm
Molar Volume: 216.6±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-014  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  2310
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2892e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.644E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -14.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8816
   Biowin2 (Non-Linear Model)     :   0.3712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1180  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8907  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5683
   Biowin6 (MITI Non-Linear Model):   0.0955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6651
 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):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 15.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  545 
   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 = 306.0937 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.159 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  90.13
      Log Koc:  1.955 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.901E+013  hours   (7.921E+011 days)
    Half-Life from Model Lake : 2.074E+014  hours   (8.641E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000803        0.839        1000       
   Water     36.6            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

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