ChemSpider 2D Image | 1,4:3,6-Dianhydro-2-(4-{[benzyl(methyl)ammonio]methyl}-1H-1,2,3-triazol-1-yl)-5-[(benzylsulfonyl)amino]-2,5-dideoxy-L-iditol | C24H30N5O4S

1,4:3,6-Dianhydro-2-(4-{[benzyl(methyl)ammonio]methyl}-1H-1,2,3-triazol-1-yl)-5-[(benzylsulfonyl)amino]-2,5-dideoxy-L-iditol

  • Molecular FormulaC24H30N5O4S
  • Average mass484.591 Da
  • Monoisotopic mass484.201294 Da
  • ChemSpider ID10086195

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4:3,6-Dianhydro-2-(4-{[benzyl(methyl)ammonio]methyl}-1H-1,2,3-triazol-1-yl)-5-[(benzylsulfonyl)amino]-2,5-dideoxy-L-iditol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2-(4-{[benzyl(methyl)ammonio]methyl}-1H-1,2,3-triazol-1-yl)-5-[(benzylsulfonyl)amino]-2,5-didesoxy-L-iditol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2-(4-{[benzyl(méthyl)ammonio]méthyl}-1H-1,2,3-triazol-1-yl)-5-[(benzylsulfonyl)amino]-2,5-didésoxy-L-iditol [French] [ACD/IUPAC Name]
L-Iditol, 1,4:3,6-dianhydro-2,5-dideoxy-2-[4-[[methyl(phenylmethyl)ammonio]methyl]-1H-1,2,3-triazol-1-yl]-5-[[(phenylmethyl)sulfonyl]amino]- [ACD/Index Name]

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

ZINC05399546 [DBID]

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

Density:
Boiling Point: 667.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 357.6±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 4.70
ACD/KOC (pH 5.5): 57.56
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 34.98
ACD/KOC (pH 7.4): 427.92
Polar Surface Area: 108 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-014  (Modified Grain method)
    Subcooled liquid VP: 2.74E-011 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):  387.8
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.943E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -17.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1265
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9024  (months      )
   Biowin4 (Primary Survey Model) :   2.8523  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7955
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5504
 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):  3.65E-009 Pa (2.74E-011 mm Hg)
  Log Koa (Koawin est  ): 19.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  821 
       Octanol/air (Koa) model:  4.43E+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 = 180.5521 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   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    :  2.84E+005
      Log Koc:  5.453 

 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 = 0.544 (BCF = 3.496)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.279E+016  hours   (9.495E+014 days)
    Half-Life from Model Lake : 2.486E+017  hours   (1.036E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.95e-008       1.42         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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